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    CAS 16652-76-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 16652-76-9, H-val-obzl.tosoh, H-val-obzl p-tosylate, Val-obzl tosoh, L-valine benzyl ester 4-toluenesulfonate, L-valine benzyl ester p-toluenesulfonate
    Molecular Formula
    C19H25NO5S
    Molecular Weight
    379.5  g/mol
    InChI Key
    QWUQVUDPBXFOKF-MERQFXBCSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
    2.1.3 InChI Key
    QWUQVUDPBXFOKF-MERQFXBCSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C(C(=O)OCC1=CC=CC=C1)N
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 16652-76-9

    2. H-val-obzl.tosoh

    3. H-val-obzl P-tosylate

    4. Val-obzl Tosoh

    5. L-valine Benzyl Ester 4-toluenesulfonate

    6. L-valine Benzyl Ester P-toluenesulfonate

    7. Val-obzl.tosoh

    8. Benzyl (2s)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic Acid

    9. O-benzyl-l-valine Toluene-p-sulphonate

    10. 4-methylbenzenesulfonate;[(2s)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]azanium

    11. Mfcd00038908

    12. Einecs 240-702-6

    13. H-val-obzl.tos-oh

    14. L-valine Benzyl Ester P-toluenesulfonat Salt

    15. Ec 240-702-6

    16. Schembl3071

    17. L-valin-benzylester Tosylate

    18. L-valine Benzyl Ester Toluene-4-sulfonate

    19. H-val-obzl Inverted Exclamation Mark Currencytosoh

    20. L-valine Benzyl Ester Tosylate

    21. Dtxsid10937212

    22. Benzyl L-valinate P-toluenesulfonate

    23. Valine Benzyl Ester P-toluenesulfonate

    24. Akos015924222

    25. Am82396

    26. Cs-w013883

    27. Ds-13854

    28. (l)-valine-benzyl Ester 4-toluenesulfonate

    29. F11949

    30. L-valine Benzyl Ester P-toluenesulfonic Acid Salt

    31. Valine Benzyl Ester P-toluene-sulfonic Acid Salt

    32. A810745

    33. W-107920

    34. L-valine, Phenylmethyl Ester, 4-methylbenzenesulfonate

    35. 4-methylbenzene-1-sulfonic Acid--benzyl Valinate (1/1)

    36. (s)-benzyl 2-amino-3-methylbutanoate 4-methylbenzenesulfonate

    37. L-valine Benzyl Ester P-toluenesulfonate (h-l-val-obzl.tos)

    38. L-valine Benzyl Ester P-toluenesulfonate Salt, >=98.0% (tlc)

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 379.5 g/mol
    Molecular Formula C19H25NO5S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass379.14534407 g/mol
    Monoisotopic Mass379.14534407 g/mol
    Topological Polar Surface Area115 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity404
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2