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    DS-3939

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: 34702-59-5, (s)-2-amino-3-(perfluorophenyl)propanoic acid, L-pentafluorophe, 138109-65-6, (2s)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid, L-pentafluorophenylalanine
    Molecular Formula
    C9H6F5NO2
    Molecular Weight
    255.14  g/mol
    InChI Key
    YYTDJPUFAVPHQA-VKHMYHEASA-N
    FDA UNII
    VJJ37GCZ42
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
    2.1.2 InChI
    InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)/t3-/m0/s1
    2.1.3 InChI Key
    YYTDJPUFAVPHQA-VKHMYHEASA-N
    2.1.4 Canonical SMILES
    C(C1=C(C(=C(C(=C1F)F)F)F)F)C(C(=O)O)N
    2.1.5 Isomeric SMILES
    C(C1=C(C(=C(C(=C1F)F)F)F)F)[C@@H](C(=O)O)N
    2.2 Other Identifiers
    2.2.1 UNII
    VJJ37GCZ42
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 34702-59-5

    2. (s)-2-amino-3-(perfluorophenyl)propanoic Acid

    3. L-pentafluorophe

    4. 138109-65-6

    5. (2s)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic Acid

    6. L-pentafluorophenylalanine

    7. L-phenylalanine, 2,3,4,5,6-pentafluoro-

    8. Pentafluorophenylalanine, L-

    9. Vjj37gcz42

    10. (2s)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate

    11. L-2,3,4,5,6-pentafluorophenylalanine

    12. D-2,3,4,5,6-pentafluorophenylalanine

    13. L-phenylalanine,2,3,4,5,6-pentafluoro-, Hydrochloride (9ci)

    14. (s)-2-amino-3-(perfluorophenyl)propanoicacid

    15. Unii-vjj37gcz42

    16. H-phe(f5)-oh

    17. Schembl158168

    18. Fluorinated Phenylalanine

    19. Dtxsid00375801

    20. Mfcd01860881

    21. Akos015890220

    22. Ac-5835

    23. Ds-3939

    24. Cs-0158433

    25. P2085

    26. C74787

    27. A822352

    28. Q27464395

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 255.14 g/mol
    Molecular Formula C9H6F5NO2
    XLogP3-0.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area63.3
    Heavy Atom Count17
    Formal Charge0
    Complexity277
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1