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    CAS 2462-34-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2462-34-2, H-val-obzl.hcl, Val-obzl hcl, L-valine benzyl ester, hcl, Valine benzyl ester hydrochloride, Benzyl (2s)-2-amino-3-methylbutanoate;hydrochloride
    Molecular Formula
    C12H18ClNO2
    Molecular Weight
    243.73  g/mol
    InChI Key
    ZIUNABFUHGBCMF-MERQFXBCSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride
    2.1.2 InChI
    InChI=1S/C12H17NO2.ClH/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H/t11-;/m0./s1
    2.1.3 InChI Key
    ZIUNABFUHGBCMF-MERQFXBCSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)OCC1=CC=CC=C1)N.Cl
    2.1.5 Isomeric SMILES
    CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)N.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2462-34-2

    2. H-val-obzl.hcl

    3. Val-obzl Hcl

    4. L-valine Benzyl Ester, Hcl

    5. Valine Benzyl Ester Hydrochloride

    6. Benzyl (2s)-2-amino-3-methylbutanoate;hydrochloride

    7. (s)-benzyl 2-amino-3-methylbutanoate Hydrochloride

    8. Val-obzl.hcl

    9. L-val-obzl.hcl

    10. Val-obzl. Hcl

    11. H-val-obzl . Hcl

    12. H-val-obzl Hydrochloride

    13. L-valine, Phenylmethyl Ester, Hydrochloride (1:1)

    14. Schembl542587

    15. Benzyl (2s)-2-amino-3-methylbutanoate Hydrochloride

    16. Benzyl L-valinate Hydrochloride

    17. Dtxsid80469272

    18. L-valine Benzyl Ester Hydrochoride

    19. Mfcd22422648

    20. (l)-valine Benzyl Ester Hydrochloride

    21. Akos015847160

    22. Akos015899556

    23. Cs-w019024

    24. Hy-w018238

    25. Ds-15098

    26. L-valine, Phenylmethyl Ester, Hcl

    27. V0078

    28. (s)-benzyl 2-amino-3-methylbutyrate Hydrochloride

    29. A854577

    30. J-300305

    31. Q-101857

    32. (s)-2-amino-3-methylbutyric Acid Benzyl Ester Hydrochloride

    33. (s)-2-amino-3-methyl-butyric Acid Benzyl Ester; Hydrochloride

    34. (s)-2-amino-3-methylbutanoic Acid Benzyl Ester Hydrochloride

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 243.73 g/mol
    Molecular Formula C12H18ClNO2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass243.1026065 g/mol
    Monoisotopic Mass243.1026065 g/mol
    Topological Polar Surface Area52.3 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity198
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2