3-Methyl-2-(phenylformamido)butanoic acid

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  • Identifiers

    CAS number
    2901-80-6

    Molecular formula
    C12H15NO3

    SMILES
    CC(C)C(C(=O)O)NC(=O)C1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 55.35%
    Savory 33.93%
    Cooling 29.79%
    Fruity 25.46%
    Milky 23.73%
    Bitter 23.65%
    Grape 23.1%
    Meaty 22.04%
    Cooked 21.41%
    Mint 21.02%

     

    Flavor
    Odorless 52.67%
    Bitter 47.89%
    Mild 28.11%
    Bland 25.84%
    Very mild 20.75%
    Fruity 20.48%
    Sweet-like 20.12%
    Nitrile 19.48%
    Yeast 19.47%
    Orange flower 19.02%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.78 (neutral)

    Molecular weight
    221.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    280°C

    Flash point

    • 181.2 ˚C est.

  • Synonyms

    • 3-methyl-2-(phenylformamido)butanoic acid
    • RefChem:503621
    • 803-621-2
    • Benzoyl-dl-valine
    • 2901-80-6
    • 2-benzamido-3-methylbutanoic acid
    • N-Benzoylvaline
    • Bz-Val-OH
    • N-Benzoyl-dl-valine
    • MFCD00038283
    • 5699-79-6
    • N-(phenylcarbonyl)valine
    • 2-Benzoylamino-3-methyl-butyric acid
    • 2-(benzoylamino)-3-methylbutanoic acid
    • 80394-38-3
    • N-Benzoylvaline #
    • NSC32037
    • Oprea1_556734
    • Oprea1_714359
    • CBDivE_002999
    • SCHEMBL1168551
    • CHEMBL1207037
    • MIYQNOPLWKCHED-UHFFFAOYSA-
    • DTXSID40280541
    • HMS1577M12
    • 2-benzamido-3-methyl-butanoic acid
    • ALBB-010524
    • BBL002129
    • NSC-32037
    • NSC334211
    • STK078114
    • AKOS000265932
    • AKOS016050412
    • AKOS037748798
    • 3J-309S
    • HY-W048283
    • NSC-334211
    • DA-71395
    • PD197185
    • ST040208
    • SY053097
    • DB-052997
    • B0401
    • CS-0100199
    • 3-methyl-2-(phenylcarbonylamino)butanoic acid
    • EN300-00159
    • D76082
    • F368161
    • SR-01000196129
    • SR-01000196129-1
    • Z57229044
    • InChI=1/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)
    • 2901-80-6

  • Applications

    3-Methyl-2-(phenylformamido)butanoic acid (CAS 2901-80-6) is primarily used as a chiral building block and intermediate in pharmaceutical synthesis, enabling construction of drug-like molecules and peptidomimetics through selective amide coupling and side-chain elaboration. It is commonly employed as a precursor for specialty fine chemicals and agrochemical intermediates, reflecting its utility in asymmetric synthesis and multi-step route planning. In peptide chemistry, it can serve as a protected amino acid derivative or a building block for short sequences and scaffolds compatible with amide coupling. The compound is also evaluated as a versatile starting material in medicinal chemistry libraries, supporting structure-activity relationship exploration within regulated development programs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 296.71
    methanol 612.28
    isopropanol 156.23
    water 2.26
    ethyl acetate 42.84
    n-propanol 213.02
    acetone 69.31
    n-butanol 147.67
    acetonitrile 25.04
    DMF 554.87
    toluene 16.62
    isobutanol 124.49
    1,4-dioxane 117.61
    methyl acetate 52.0
    THF 128.67
    2-butanone 76.09
    n-pentanol 101.37
    sec-butanol 161.56
    n-hexane 1.52
    ethylene glycol 76.6
    NMP 256.08
    cyclohexane 1.91
    DMSO 301.75
    n-butyl acetate 46.33
    n-octanol 21.45
    chloroform 33.86
    n-propyl acetate 32.37
    acetic acid 182.77
    dichloromethane 27.02
    cyclohexanone 121.59
    propylene glycol 112.5
    isopropyl acetate 30.96
    DMAc 510.8
    2-ethoxyethanol 166.24
    isopentanol 111.67
    n-heptane 0.75
    ethyl formate 40.04
    1,2-dichloroethane 40.59
    n-hexanol 85.73
    2-methoxyethanol 361.4
    isobutyl acetate 20.46
    tetrachloromethane 3.13
    n-pentyl acetate 22.03
    transcutol 243.36
    n-heptanol 35.8
    ethylbenzene 12.98
    MIBK 40.6
    2-propoxyethanol 146.75
    tert-butanol 166.8
    MTBE 51.32
    2-butoxyethanol 80.95
    propionic acid 93.13
    o-xylene 18.44
    formic acid 168.87
    diethyl ether 29.58
    m-xylene 16.1
    p-xylene 17.58
    chlorobenzene 18.79
    dimethyl carbonate 24.45
    n-octane 0.63
    formamide 249.76
    cyclopentanone 113.27
    2-pentanone 58.82
    anisole 34.59
    cyclopentyl methyl ether 49.25
    gamma-butyrolactone 123.04
    1-methoxy-2-propanol 201.72
    pyridine 73.54
    3-pentanone 38.32
    furfural 120.9
    n-dodecane 0.68
    diethylene glycol 146.67
    diisopropyl ether 8.38
    tert-amyl alcohol 166.24
    acetylacetone 54.93
    n-hexadecane 0.77
    acetophenone 46.48
    methyl propionate 49.38
    isopentyl acetate 47.6
    trichloroethylene 71.97
    n-nonanol 20.49
    cyclohexanol 91.07
    benzyl alcohol 62.86
    2-ethylhexanol 32.96
    isooctanol 27.61
    dipropyl ether 12.35
    1,2-dichlorobenzene 19.66
    ethyl lactate 33.75
    propylene carbonate 66.27
    n-methylformamide 197.6
    2-pentanol 80.57
    n-pentane 1.37
    1-propoxy-2-propanol 77.24
    1-methoxy-2-propyl acetate 55.3
    2-(2-methoxypropoxy) propanol 62.08
    mesitylene 9.23
    ε-caprolactone 101.47
    p-cymene 8.34
    epichlorohydrin 130.04
    1,1,1-trichloroethane 13.54
    2-aminoethanol 212.29
    morpholine-4-carbaldehyde 213.03
    sulfolane 166.72
    2,2,4-trimethylpentane 1.87
    2-methyltetrahydrofuran 92.69
    n-hexyl acetate 28.71
    isooctane 1.29
    2-(2-butoxyethoxy)ethanol 97.35
    sec-butyl acetate 23.31
    tert-butyl acetate 39.87
    decalin 1.96
    glycerin 137.62
    diglyme 141.23
    acrylic acid 84.83
    isopropyl myristate 11.36
    n-butyric acid 108.42
    acetyl acetate 22.53
    di(2-ethylhexyl) phthalate 20.95
    ethyl propionate 25.94
    nitromethane 160.98
    1,2-diethoxyethane 42.74
    benzonitrile 34.4
    trioctyl phosphate 14.75
    1-bromopropane 13.16
    gamma-valerolactone 197.32
    n-decanol 15.83
    triethyl phosphate 16.97
    4-methyl-2-pentanol 40.98
    propionitrile 27.55
    vinylene carbonate 54.48
    1,1,2-trichlorotrifluoroethane 118.01
    DMS 30.54
    cumene 10.54
    2-octanol 18.54
    2-hexanone 40.24
    octyl acetate 16.58
    limonene 11.63
    1,2-dimethoxyethane 162.62
    ethyl orthosilicate 16.39
    tributyl phosphate 15.88
    diacetone alcohol 91.24
    N,N-dimethylaniline 31.86
    acrylonitrile 46.84
    aniline 48.68
    1,3-propanediol 238.88
    bromobenzene 12.66
    dibromomethane 17.3
    1,1,2,2-tetrachloroethane 78.91
    2-methyl-cyclohexyl acetate 29.13
    tetrabutyl urea 24.82
    diisobutyl methanol 16.33
    2-phenylethanol 53.31
    styrene 13.67
    dioctyl adipate 20.46
    dimethyl sulfate 48.64
    ethyl butyrate 24.92
    methyl lactate 52.5
    butyl lactate 36.53
    diethyl carbonate 17.6
    propanediol butyl ether 76.14
    triethyl orthoformate 21.0
    p-tert-butyltoluene 8.29
    methyl 4-tert-butylbenzoate 38.97
    morpholine 195.43
    tert-butylamine 60.88
    n-dodecanol 11.55
    dimethoxymethane 120.01
    ethylene carbonate 45.68
    cyrene 73.13
    2-ethoxyethyl acetate 40.2
    2-ethylhexyl acetate 30.8
    1,2,4-trichlorobenzene 27.07
    4-methylpyridine 73.73
    dibutyl ether 10.84
    2,6-dimethyl-4-heptanol 16.33
    DEF 112.8
    dimethyl isosorbide 92.2
    tetrachloroethylene 46.21
    eugenol 50.97
    triacetin 30.36
    span 80 52.27
    1,4-butanediol 90.45
    1,1-dichloroethane 19.82
    2-methyl-1-pentanol 91.85
    methyl formate 94.73
    2-methyl-1-butanol 122.6
    n-decane 0.92
    butyronitrile 31.27
    3,7-dimethyl-1-octanol 23.74
    1-chlorooctane 5.31
    1-chlorotetradecane 2.65
    n-nonane 0.72
    undecane 0.79
    tert-butylcyclohexane 1.93
    cyclooctane 0.74
    cyclopentanol 90.38
    tetrahydropyran 75.52
    tert-amyl methyl ether 48.99
    2,5,8-trioxanonane 102.93
    1-hexene 9.37
    2-isopropoxyethanol 98.01
    2,2,2-trifluoroethanol 55.47
    methyl butyrate 44.31

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction