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    CAS 162537-11-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 162537-11-3, Methoxycarbonyl-l-tert-leucine, N-(methoxycarbonyl)-l-tert-leucine, N-methoxycarbonyl-l-tert-leucine, (s)-n-(methoxycarbonyl)-tert-leucine, L-valine, n-(methoxycarbonyl)-3-methyl-
    Molecular Formula
    C8H15NO4
    Molecular Weight
    189.21  g/mol
    InChI Key
    NWPRXAIYBULIEI-RXMQYKEDSA-N
    FDA UNII
    0L7G8ZHR2P
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
    2.1.2 InChI
    InChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1
    2.1.3 InChI Key
    NWPRXAIYBULIEI-RXMQYKEDSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C(C(=O)O)NC(=O)OC
    2.1.5 Isomeric SMILES
    CC(C)(C)[C@@H](C(=O)O)NC(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    0L7G8ZHR2P
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 162537-11-3

    2. Methoxycarbonyl-l-tert-leucine

    3. N-(methoxycarbonyl)-l-tert-leucine

    4. N-methoxycarbonyl-l-tert-leucine

    5. (s)-n-(methoxycarbonyl)-tert-leucine

    6. L-valine, N-(methoxycarbonyl)-3-methyl-

    7. Moc-l-tert-leucine

    8. (s)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic Acid

    9. (2s)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic Acid

    10. 0l7g8zhr2p

    11. N-(methoxycarbonyl)-3-methyl-l-valine

    12. (2s)-2-((methoxycarbonyl)amino)-3,3-dimethylbutanoic Acid

    13. (2s)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoic Acid

    14. Mfcd07778455

    15. Atazanavir Related Compound A

    16. Atazanavir Impurity K

    17. Methoxycarbonyl-t-leucine

    18. (s)-2-methoxycarbonylamino-3,3-dimethylbutyric Acid

    19. Unii-0l7g8zhr2p

    20. Schembl6418

    21. Dtxsid80460466

    22. Act06799

    23. Bcp04718

    24. Cs-b0635

    25. N-methoxycarbonyl-(l)-tert-leucine

    26. N-methoxycarbonyl-3-methyl-l-valine

    27. Zinc16698174

    28. Akos010384614

    29. N-(methoxycarbonyl)-(l)-tert-leucine

    30. Ac-23469

    31. As-16159

    32. Hy-59135

    33. Db-109677

    34. Atazanavir Related Compound A [usp-rs]

    35. 537m113

    36. Atazanavir Related Compound A [usp Impurity]

    37. Atazanavir Sulfate Impurity K [ep Impurity]

    38. Q-102796

    39. (s)-2-((methoxycarbonyl)amino)-3,3-dimethylbutanoicacid

    40. 302555-22-2

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 189.21 g/mol
    Molecular Formula C8H15NO4
    XLogP31.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass189.10010796 g/mol
    Monoisotopic Mass189.10010796 g/mol
    Topological Polar Surface Area75.6 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity207
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1