Acetyl trifluoromethylphenyl valylglycine, dl-

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  • Identifiers

    CAS number
    379685-96-8

    Molecular formula
    C16H19F3N2O4

    SMILES
    CC(C)C(C(=O)NCC(=O)O)N(C1=CC=CC(=C1)C(F)(F)F)C(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 61.07%
    Cooling 35.78%
    Savory 31.94%
    Milky 23.39%
    Mint 21.34%
    Grape 19.91%
    Bitter 19.57%
    Animal 18.49%
    Meaty 18.31%
    Sweet 17.91%

     

    Flavor
    Bitter 57.07%
    Odorless 53.24%
    Bland 31.95%
    Mild 27.1%
    Sweet-like 20.83%
    Nitrile 19.09%
    Yeast 18.68%
    Orange flower 18.15%
    Very mild 18.15%
    Cedarleaf 18.13%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    5.92 (weak acid)

    Molecular weight
    360.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    443°C

    Flash point

    • 219.96 ˚C est.

  • Synonyms

    • Glycine, N-acetyl-N-(3-(trifluoromethyl)phenyl)valyl-
    • Acetyl trifluoromethylphenyl valylglycine, dl-
    • 95SP8380V9
    • MEXORYL SAR
    • acetyl trifluoromethylphenyl valylglycine
    • Glycine, N-acetyl-N-[3-(trifluoromethyl)phenyl]valyl-
    • RefChem:552469
    • (+-)-ACETYL TRIFLUOROMETHYLPHENYL VALYLGLYCINE
    • ACETYL TRIFLUOROMETHYLPHENYL VALYLGLYCINE [INCI]
    • UNII-95SP8380V9
    • 379685-96-8
    • (+/-)-Acetyl trifluoromethylphenyl valylglycine
    • SCHEMBL942690
    • SCHEMBL29600045
    • DTXSID901021309
    • 2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetic acid
    • DL-acetyl trifluoromethylphenyl valylglycine
    • NS00134151
    • Q27271818
    • 379685-96-8

  • Applications

    Acetyl trifluoromethylphenyl valylglycine, dl- (CAS 379685-96-8) is primarily encountered as a pharmaceutical intermediate and a protected dipeptide building block used in peptide chemistry, enabling the synthesis of peptide-like sequences while the aryl CF3-substituted phenyl moiety can influence metabolic stability. It is commonly evaluated as a chiral building block and a protecting-group-containing reagent in synthetic routes, supporting peptide coupling and acylation steps. In pharmaceutical research, it can serve as a scaffold for exploring protease inhibitors and enzyme-substrate analogs. It is also used as a specialty reagent in chemical synthesis and process development, acting as a precursor to more complex dipeptide derivatives. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 197.25
    methanol 264.9
    isopropanol 118.96
    water 0.16
    ethyl acetate 68.36
    n-propanol 125.55
    acetone 331.12
    n-butanol 94.02
    acetonitrile 101.53
    DMF 452.55
    toluene 10.72
    isobutanol 70.84
    1,4-dioxane 119.47
    methyl acetate 105.7
    THF 361.2
    2-butanone 173.34
    n-pentanol 73.04
    sec-butanol 102.57
    n-hexane 0.42
    ethylene glycol 25.18
    NMP 208.01
    cyclohexane 0.29
    DMSO 846.42
    n-butyl acetate 43.48
    n-octanol 13.35
    chloroform 31.7
    n-propyl acetate 49.39
    acetic acid 142.05
    dichloromethane 44.25
    cyclohexanone 112.06
    propylene glycol 45.3
    isopropyl acetate 34.97
    DMAc 374.03
    2-ethoxyethanol 194.67
    isopentanol 68.11
    n-heptane 0.24
    ethyl formate 76.05
    1,2-dichloroethane 47.18
    n-hexanol 39.92
    2-methoxyethanol 286.25
    isobutyl acetate 16.66
    tetrachloromethane 2.53
    n-pentyl acetate 27.17
    transcutol 120.1
    n-heptanol 19.23
    ethylbenzene 7.64
    MIBK 46.53
    2-propoxyethanol 128.23
    tert-butanol 94.32
    MTBE 39.46
    2-butoxyethanol 66.62
    propionic acid 60.75
    o-xylene 7.74
    formic acid 101.23
    diethyl ether 46.39
    m-xylene 6.09
    p-xylene 8.77
    chlorobenzene 11.52
    dimethyl carbonate 39.67
    n-octane 0.22
    formamide 176.59
    cyclopentanone 196.16
    2-pentanone 109.49
    anisole 38.57
    cyclopentyl methyl ether 40.41
    gamma-butyrolactone 168.93
    1-methoxy-2-propanol 164.17
    pyridine 85.68
    3-pentanone 55.05
    furfural 138.65
    n-dodecane 0.27
    diethylene glycol 98.81
    diisopropyl ether 5.2
    tert-amyl alcohol 84.95
    acetylacetone 111.66
    n-hexadecane 0.3
    acetophenone 48.28
    methyl propionate 68.89
    isopentyl acetate 33.63
    trichloroethylene 66.41
    n-nonanol 13.29
    cyclohexanol 32.66
    benzyl alcohol 55.94
    2-ethylhexanol 14.73
    isooctanol 13.64
    dipropyl ether 13.62
    1,2-dichlorobenzene 11.45
    ethyl lactate 34.48
    propylene carbonate 60.3
    n-methylformamide 196.41
    2-pentanol 43.49
    n-pentane 0.48
    1-propoxy-2-propanol 65.33
    1-methoxy-2-propyl acetate 54.04
    2-(2-methoxypropoxy) propanol 61.31
    mesitylene 2.84
    ε-caprolactone 91.41
    p-cymene 4.76
    epichlorohydrin 220.56
    1,1,1-trichloroethane 19.76
    2-aminoethanol 75.01
    morpholine-4-carbaldehyde 192.83
    sulfolane 209.79
    2,2,4-trimethylpentane 0.43
    2-methyltetrahydrofuran 129.88
    n-hexyl acetate 30.21
    isooctane 0.23
    2-(2-butoxyethoxy)ethanol 72.69
    sec-butyl acetate 23.94
    tert-butyl acetate 34.58
    decalin 0.41
    glycerin 57.93
    diglyme 120.85
    acrylic acid 55.37
    isopropyl myristate 10.3
    n-butyric acid 70.91
    acetyl acetate 30.53
    di(2-ethylhexyl) phthalate 19.28
    ethyl propionate 39.19
    nitromethane 273.92
    1,2-diethoxyethane 44.76
    benzonitrile 34.72
    trioctyl phosphate 12.78
    1-bromopropane 22.11
    gamma-valerolactone 247.49
    n-decanol 9.51
    triethyl phosphate 17.69
    4-methyl-2-pentanol 18.29
    propionitrile 61.08
    vinylene carbonate 50.1
    1,1,2-trichlorotrifluoroethane 105.58
    DMS 29.41
    cumene 5.11
    2-octanol 11.61
    2-hexanone 72.05
    octyl acetate 17.21
    limonene 5.74
    1,2-dimethoxyethane 246.47
    ethyl orthosilicate 15.19
    tributyl phosphate 14.11
    diacetone alcohol 79.32
    N,N-dimethylaniline 23.81
    acrylonitrile 74.73
    aniline 30.72
    1,3-propanediol 110.94
    bromobenzene 8.08
    dibromomethane 27.03
    1,1,2,2-tetrachloroethane 50.05
    2-methyl-cyclohexyl acetate 23.33
    tetrabutyl urea 26.01
    diisobutyl methanol 6.65
    2-phenylethanol 40.61
    styrene 9.23
    dioctyl adipate 21.77
    dimethyl sulfate 70.48
    ethyl butyrate 30.5
    methyl lactate 53.39
    butyl lactate 30.57
    diethyl carbonate 21.79
    propanediol butyl ether 49.79
    triethyl orthoformate 20.39
    p-tert-butyltoluene 3.83
    methyl 4-tert-butylbenzoate 38.91
    morpholine 189.16
    tert-butylamine 25.31
    n-dodecanol 6.26
    dimethoxymethane 213.54
    ethylene carbonate 40.61
    cyrene 77.56
    2-ethoxyethyl acetate 48.18
    2-ethylhexyl acetate 22.35
    1,2,4-trichlorobenzene 16.53
    4-methylpyridine 87.03
    dibutyl ether 11.0
    2,6-dimethyl-4-heptanol 6.65
    DEF 106.0
    dimethyl isosorbide 91.33
    tetrachloroethylene 25.68
    eugenol 46.66
    triacetin 33.88
    span 80 39.25
    1,4-butanediol 55.53
    1,1-dichloroethane 31.02
    2-methyl-1-pentanol 57.32
    methyl formate 144.39
    2-methyl-1-butanol 71.42
    n-decane 0.45
    butyronitrile 69.22
    3,7-dimethyl-1-octanol 12.23
    1-chlorooctane 3.74
    1-chlorotetradecane 1.48
    n-nonane 0.35
    undecane 0.35
    tert-butylcyclohexane 0.39
    cyclooctane 0.1
    cyclopentanol 58.43
    tetrahydropyran 71.44
    tert-amyl methyl ether 34.92
    2,5,8-trioxanonane 89.43
    1-hexene 5.39
    2-isopropoxyethanol 95.29
    2,2,2-trifluoroethanol 41.17
    methyl butyrate 61.1

    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