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    32981-85-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 32981-85-4, Bz-rs-iser(3-ph)-ome, Methyl (2r,3s)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoate, Methyl(2r,3s)-n-benzoyl-3-phenylisoserine, Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, methyl ester, (alphar,betas)-, Benzenepropanoic acid, b-(benzoylamino)-a-hydroxy-, methyl ester,(ar,bs)-
    Molecular Formula
    C17H17NO4
    Molecular Weight
    299.32  g/mol
    InChI Key
    UYJLJICUXJPKTB-LSDHHAIUSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
    2.1.2 InChI
    InChI=1S/C17H17NO4/c1-22-17(21)15(19)14(12-8-4-2-5-9-12)18-16(20)13-10-6-3-7-11-13/h2-11,14-15,19H,1H3,(H,18,20)/t14-,15+/m0/s1
    2.1.3 InChI Key
    UYJLJICUXJPKTB-LSDHHAIUSA-N
    2.1.4 Canonical SMILES
    COC(=O)C(C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O
    2.1.5 Isomeric SMILES
    COC(=O)[C@@H]([C@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 32981-85-4

    2. Bz-rs-iser(3-ph)-ome

    3. Methyl (2r,3s)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoate

    4. Methyl(2r,3s)-n-benzoyl-3-phenylisoserine

    5. Benzenepropanoic Acid, Beta-(benzoylamino)-alpha-hydroxy-, Methyl Ester, (alphar,betas)-

    6. Benzenepropanoic Acid, B-(benzoylamino)-a-hydroxy-, Methyl Ester,(ar,bs)-

    7. 132074-01-2

    8. Methyl (2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoate

    9. Lkt-t 0104

    10. N-benzoyl-(2r,3s)-3-phenylisoserine Methyl Ester

    11. Methyl (2r,3s)-n-benzoylphenylisoserinate

    12. Mls006011349

    13. Schembl330450

    14. Dtxsid80186619

    15. Amy16035

    16. Zinc5997224

    17. Mfcd00673331

    18. S9340

    19. Akos015888974

    20. Ccg-267456

    21. Cs-w009961

    22. Hy-w009245

    23. Ds-18516

    24. Smr002530167

    25. Ft-0657543

    26. F14223

    27. 981c854

    28. (-)-(2r,3s)-n-benzoyl-3-phenylisoserine Methyl Ester

    29. (2r,3s)-(-)-n-benzoyl-3-phenylisoserine Methyl Ester

    30. Methyl (2r,3s)-3-benzoylamino-2-hydroxy-3-phenylpropanoate

    31. (2r,3s)-n-benzoyl-3-amino-2-hydroxy-3-phenylpropionic Acid Methyl Ester

    32. Methyl(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropionate

    33. (alphar,betas)-alpha-hydroxy-beta-(benzoylamino)hydrocinnamic Acid Methyl Ester

    34. (2r,3s)-n-benzoyl-3-phenylisoserine Methyl Ester, (2r,3s)-2-hydroxy-3-n-benzoylamino-3-phenylmethyl Propionate

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 299.32 g/mol
    Molecular Formula C17H17NO4
    XLogP32
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass299.11575802 g/mol
    Monoisotopic Mass299.11575802 g/mol
    Topological Polar Surface Area75.6 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity373
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1