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    CAS 74761-42-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 74761-42-5, Moc-val-oh, L-valine, n-(methoxycarbonyl)-, N-(methoxycarbonyl)-l-valine, Moc-l-valine, (2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoic acid
    Molecular Formula
    C7H13NO4
    Molecular Weight
    175.18  g/mol
    InChI Key
    CEFVHPDFGLDQKU-YFKPBYRVSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid
    2.1.2 InChI
    InChI=1S/C7H13NO4/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1
    2.1.3 InChI Key
    CEFVHPDFGLDQKU-YFKPBYRVSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)O)NC(=O)OC
    2.1.5 Isomeric SMILES
    CC(C)[C@@H](C(=O)O)NC(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 74761-42-5

    2. Moc-val-oh

    3. L-valine, N-(methoxycarbonyl)-

    4. N-(methoxycarbonyl)-l-valine

    5. Moc-l-valine

    6. (2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoic Acid

    7. N-methoxycarbonyl-l-valine

    8. (s)-2-(methoxycarbonylamino)-3-methylbutanoic Acid

    9. (2s)-2-(methoxycarbonylamino)-3-methylbutanoic Acid

    10. (methoxycarbonyl)-l-valine

    11. Valine,n-(methoxycarbonyl)-

    12. Mfcd12795357

    13. Meoco-val-oh

    14. (s)-2-[(methoxycarbonyl)amino]-3-methylbutyric Acid

    15. Ec 616-135-9

    16. Schembl4994

    17. N-methoxycarbonyl-(l)-valine

    18. (2s)-2-(methoxycarbonylamino)-3-methyl-butanoic Acid

    19. (2s)-2-((methoxycarbonyl)amino)-3- Methylbutanoic Acid

    20. Chembl3287728

    21. N-(methoxycarbonyl)-(l)-valine

    22. Amy4098

    23. Dtxsid60449173

    24. Cefvhpdfgldqku-yfkpbyrvsa-n

    25. N-[(methyloxy)carbonyl]-l-valine

    26. Bcp10085

    27. Hy-i1107

    28. N-?(methoxycarbonyl)?-?l-?valine

    29. Fd3081

    30. Akos008144983

    31. Ac-29161

    32. As-18532

    33. Cs-0011179

    34. M2857

    35. En300-72953

    36. (s)-2-methoxycarbonylamino-3-methylbutyric Acid

    37. (s)-2-(methoxycarbonylamino)-3methylbutanoic Acid

    38. (s)-2-methoxycarbonylamino-3-methyl Butyric Acid

    39. (s)-2-methoxycarbonylamino-3-methyl-butyric Acid

    40. A848320

    41. (5)-2-(methoxycarbonylamino)-3-methylbutanoic Acid

    42. (s)-2-(methoxycarbonylamino)-3-methyl-butanoic Acid

    43. (s)-2-((methoxycarbonyl)-amino)-3-methylbutanoic Acid

    44. (s)?-?2-?methoxycarbonylamino?-?3-?methylbutyric Acid

    45. Z756432044

    46. (s)-2-(methoxycarbonyl)-3-methylbutanoic Acid;(s)-2-((methoxycarbonyl)amino)-3-methylbutanoic Acid

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 175.18 g/mol
    Molecular Formula C7H13NO4
    XLogP30.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area75.6
    Heavy Atom Count12
    Formal Charge0
    Complexity178
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1