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    CAS 623950-02-7

    BUILDING BLOCK

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    PharmaCompass
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    2D Structure
    Also known as: 623950-02-7, (s)-2-(tert-butoxycarbonylamino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic acid, (2s)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid, 4-(aminocarbonyl)-n-[(1,1-dimethylethoxy)carbonyl]-2,6-dimethyl-l-phenylalanine, Schembl1055857, Amy5826
    Molecular Formula
    C17H24N2O5
    Molecular Weight
    336.4  g/mol
    InChI Key
    ZLUHLTMMROGKKD-ZDUSSCGKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
    2.1.2 InChI
    InChI=1S/C17H24N2O5/c1-9-6-11(14(18)20)7-10(2)12(9)8-13(15(21)22)19-16(23)24-17(3,4)5/h6-7,13H,8H2,1-5H3,(H2,18,20)(H,19,23)(H,21,22)/t13-/m0/s1
    2.1.3 InChI Key
    ZLUHLTMMROGKKD-ZDUSSCGKSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=CC(=C1CC(C(=O)O)NC(=O)OC(C)(C)C)C)C(=O)N
    2.1.5 Isomeric SMILES
    CC1=CC(=CC(=C1C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C)C(=O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 623950-02-7

    2. (s)-2-(tert-butoxycarbonylamino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic Acid

    3. (2s)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid

    4. 4-(aminocarbonyl)-n-[(1,1-dimethylethoxy)carbonyl]-2,6-dimethyl-l-phenylalanine

    5. Schembl1055857

    6. Amy5826

    7. Dtxsid80474381

    8. Bcp15918

    9. Cs-m3118

    10. (s)-2-(boc-amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic Acid

    11. Mfcd20528368

    12. Sc1127

    13. Zinc36475044

    14. Akos015838057

    15. Ds-6527

    16. Ac-31823

    17. Hy-79680

    18. A854833

    19. N-(tert-butoxycarbonyl)-4-carbamoyl-2,6-dimethyl-l-phenylalanine

    20. (2s)-2-(tert-butyloxycarbonylamino)-3-(2,6-dimethyl-4-carbamoylphenyl)propanoic Acid

    21. (2s)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic Acid

    22. (s)-2-((tert-butoxycarbonyl)amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoicacid

    23. (s)-2-tert-butoxycarbonylamino-3-(4-carbamoyl-2,6-dimethyl-phenyl)-propionic Acid

    24. (s)-2-tert-butoxycarbonylamino-3-(4-carbamoyl-2,6-dimethylphenyl)propionic Acid

    25. (s)-2-(tert-butoxycarbonyl)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic Acid;(s)-2-((tert-butoxycarbonyl)amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic Acid

    2.3 Create Date
    2006-11-06
    3 Chemical and Physical Properties
    Molecular Weight 336.4 g/mol
    Molecular Formula C17H24N2O5
    XLogP32.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass336.16852187 g/mol
    Monoisotopic Mass336.16852187 g/mol
    Topological Polar Surface Area119 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity474
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1