(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

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  • Identifiers

    Molecular formula
    C19H19N7O6

    SMILES
    C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N

  • Odor profile

    Fragrance
    Odorless 77.07%
    Savory 35.2%
    Meaty 28.16%
    Cooked 27.71%
    Roasted 19.83%
    Milky 19.73%
    Bitter 18.89%
    Grape 17.9%
    Burnt 17.09%
    Cooling 15.25%

     

    Flavor
    Bitter 72.34%
    Odorless 64.38%
    Bland 31.98%
    Mild 30.48%
    Very mild 26.56%
    Sweet-like 22.0%
    Yeast 21.03%
    Nitrile 19.66%
    Bread crust 18.86%
    Roasted peanuts 18.64%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -1.1

    pKa est.
    6.07 (neutral)

    Molecular weight
    441.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    300°C

    Melting point expt.

    • 250 °C

    Flash point

    • 417.49 ˚C est.

    Solubility expt.

    • 0.0016 mg/mL

  • Applications

    (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is primarily encountered as a pharmaceutical synthesis intermediate and a building block for pteridin-based derivatives. In medicinal chemistry it is commonly evaluated as a scaffold for enzyme inhibitors and related lead compounds. In chemical biology and analytical chemistry it is used as a research reagent and reference standard to support structure-activity studies and assay development. In materials science it may serve as a functional monomer or ligand in specialty polymers, coordination chemistry, or sensor-related applications. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.03
    methanol 0.06
    isopropanol 0.02
    water 0.03
    ethyl acetate 0.0
    n-propanol 0.04
    acetone 0.0
    n-butanol 0.02
    acetonitrile 0.0
    DMF 0.52
    toluene 0.0
    isobutanol 0.02
    1,4-dioxane 0.02
    methyl acetate 0.0
    THF 0.05
    2-butanone 0.02
    n-pentanol 0.01
    sec-butanol 0.03
    n-hexane 0.0
    ethylene glycol 0.29
    NMP 1.44
    cyclohexane 0.0
    DMSO 1.23
    n-butyl acetate 0.0
    n-octanol 0.0
    chloroform 0.0
    n-propyl acetate 0.0
    acetic acid 0.06
    dichloromethane 0.0
    cyclohexanone 0.02
    propylene glycol 0.36
    isopropyl acetate 0.0
    DMAc 1.29
    2-ethoxyethanol 0.18
    isopentanol 0.01
    n-heptane 0.0
    ethyl formate 0.01
    1,2-dichloroethane 0.0
    n-hexanol 0.01
    2-methoxyethanol 0.74
    isobutyl acetate 0.0
    tetrachloromethane 0.0
    n-pentyl acetate 0.0
    transcutol 0.14
    n-heptanol 0.01
    ethylbenzene 0.0
    MIBK 0.0
    2-propoxyethanol 0.11
    tert-butanol 0.01
    MTBE 0.0
    2-butoxyethanol 0.1
    propionic acid 0.05
    o-xylene 0.0
    formic acid 0.56
    diethyl ether 0.0
    m-xylene 0.0
    p-xylene 0.0
    chlorobenzene 0.0
    dimethyl carbonate 0.01
    n-octane 0.0
    formamide 0.48
    cyclopentanone 0.04
    2-pentanone 0.01
    anisole 0.0
    cyclopentyl methyl ether 0.01
    gamma-butyrolactone 0.04
    1-methoxy-2-propanol 0.26
    pyridine 0.02
    3-pentanone 0.01
    furfural 0.09
    n-dodecane 0.0
    diethylene glycol 0.27
    diisopropyl ether 0.0
    tert-amyl alcohol 0.02
    acetylacetone 0.0
    n-hexadecane 0.0
    acetophenone 0.0
    methyl propionate 0.01
    isopentyl acetate 0.0
    trichloroethylene 0.0
    n-nonanol 0.0
    cyclohexanol 0.01
    benzyl alcohol 0.01
    2-ethylhexanol 0.0
    isooctanol 0.0
    dipropyl ether 0.01
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.02
    propylene carbonate 0.01
    n-methylformamide 0.17
    2-pentanol 0.01
    n-pentane 0.0
    1-propoxy-2-propanol 0.06
    1-methoxy-2-propyl acetate 0.01
    2-(2-methoxypropoxy) propanol 0.09
    mesitylene 0.0
    ε-caprolactone 0.02
    p-cymene 0.0
    epichlorohydrin 0.02
    1,1,1-trichloroethane 0.0
    2-aminoethanol 0.34
    morpholine-4-carbaldehyde 0.49
    sulfolane 0.38
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.01
    n-hexyl acetate 0.0
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 0.11
    sec-butyl acetate 0.0
    tert-butyl acetate 0.0
    decalin 0.0
    glycerin 2.24
    diglyme 0.21
    acrylic acid 0.09
    isopropyl myristate 0.0
    n-butyric acid 0.02
    acetyl acetate 0.0
    di(2-ethylhexyl) phthalate 0.0
    ethyl propionate 0.0
    nitromethane 0.04
    1,2-diethoxyethane 0.01
    benzonitrile 0.0
    trioctyl phosphate 0.0
    1-bromopropane 0.0
    gamma-valerolactone 0.19
    n-decanol 0.0
    triethyl phosphate 0.01
    4-methyl-2-pentanol 0.0
    propionitrile 0.01
    vinylene carbonate 0.01
    1,1,2-trichlorotrifluoroethane 0.16
    DMS 0.0
    cumene 0.0
    2-octanol 0.0
    2-hexanone 0.01
    octyl acetate 0.0
    limonene 0.0
    1,2-dimethoxyethane 0.18
    ethyl orthosilicate 0.01
    tributyl phosphate 0.0
    diacetone alcohol 0.02
    N,N-dimethylaniline 0.0
    acrylonitrile 0.01
    aniline 0.01
    1,3-propanediol 0.29
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.0
    2-methyl-cyclohexyl acetate 0.0
    tetrabutyl urea 0.01
    diisobutyl methanol 0.0
    2-phenylethanol 0.0
    styrene 0.0
    dioctyl adipate 0.0
    dimethyl sulfate 0.04
    ethyl butyrate 0.0
    methyl lactate 0.07
    butyl lactate 0.02
    diethyl carbonate 0.0
    propanediol butyl ether 0.1
    triethyl orthoformate 0.01
    p-tert-butyltoluene 0.0
    methyl 4-tert-butylbenzoate 0.01
    morpholine 0.07
    tert-butylamine 0.0
    n-dodecanol 0.0
    dimethoxymethane 0.07
    ethylene carbonate 0.0
    cyrene 0.14
    2-ethoxyethyl acetate 0.0
    2-ethylhexyl acetate 0.0
    1,2,4-trichlorobenzene 0.0
    4-methylpyridine 0.01
    dibutyl ether 0.0
    2,6-dimethyl-4-heptanol 0.0
    DEF 0.04
    dimethyl isosorbide 0.06
    tetrachloroethylene 0.0
    eugenol 0.03
    triacetin 0.01
    span 80 0.04
    1,4-butanediol 0.07
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.01
    methyl formate 0.04
    2-methyl-1-butanol 0.02
    n-decane 0.0
    butyronitrile 0.0
    3,7-dimethyl-1-octanol 0.0
    1-chlorooctane 0.0
    1-chlorotetradecane 0.0
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.03
    tetrahydropyran 0.01
    tert-amyl methyl ether 0.01
    2,5,8-trioxanonane 0.16
    1-hexene 0.0
    2-isopropoxyethanol 0.04
    2,2,2-trifluoroethanol 0.05
    methyl butyrate 0.01

    Scent© AI

1 3

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