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    CAS 3972-36-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 3972-36-9, (2s)-2-benzylbutanedioic acid, (s)-benzylsuccinic acid, Butanedioic acid, (phenylmethyl)-, (2s)-, (s)-2-benzylsuccinicacid, S-benzylsuccinic acid
    Molecular Formula
    C11H12O4
    Molecular Weight
    208.21  g/mol
    InChI Key
    GTOFKXZQQDSVFH-VIFPVBQESA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-benzylbutanedioic acid
    2.1.2 InChI
    InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1
    2.1.3 InChI Key
    GTOFKXZQQDSVFH-VIFPVBQESA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)C[C@@H](CC(=O)O)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 3972-36-9

    2. (2s)-2-benzylbutanedioic Acid

    3. (s)-benzylsuccinic Acid

    4. Butanedioic Acid, (phenylmethyl)-, (2s)-

    5. (s)-2-benzylsuccinicacid

    6. S-benzylsuccinic Acid

    7. S-benzyl Succinic Acid

    8. (2r)-2-benzylsuccinic Acid

    9. Mfcd00798341

    10. Nsc-20708

    11. L-benzylsuccinate

    12. Ncistruc1_000537

    13. Ncistruc2_000457

    14. (2s)-2-benzylsuccinic Acid

    15. Schembl5688996

    16. Chembl1741738

    17. Dtxsid2050405

    18. Zinc291740

    19. Amy22233

    20. Bcp04296

    21. Nci20708

    22. Ccg-38011

    23. Ncgc00013270

    24. Akos015839025

    25. Akos015888147

    26. Ac-2816

    27. Cs-w002684

    28. Ds-1848

    29. Ncgc00013270-02

    30. Ncgc00096389-01

    31. Db-001140

    32. A6634

    33. B4142

    34. 2-benzyl-succinic Acid;(s)-2-benzylsuccinic Acid

    35. 972b369

    36. Q-101032

    2.3 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 208.21 g/mol
    Molecular Formula C11H12O4
    XLogP31.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass208.07355886 g/mol
    Monoisotopic Mass208.07355886 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity231
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1