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    CAS 181289-33-8

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 181289-33-8, (r)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid, (r)-(-)-3-carbamoymethyl-5-methylhexanoic acid, (r)-3-(carbamoylmethyl)-5-methylhexanoic acid, R-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid, (r)-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid
    Molecular Formula
    C9H17NO3
    Molecular Weight
    187.24  g/mol
    InChI Key
    NPDKTSLVWGFPQG-SSDOTTSWSA-N
    FDA UNII
    77M6VOR9AZ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid
    2.1.2 InChI
    InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t7-/m1/s1
    2.1.3 InChI Key
    NPDKTSLVWGFPQG-SSDOTTSWSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(CC(=O)N)CC(=O)O
    2.1.5 Isomeric SMILES
    CC(C)C[C@H](CC(=O)N)CC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    77M6VOR9AZ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 181289-33-8

    2. (r)-3-(2-amino-2-oxoethyl)-5-methylhexanoic Acid

    3. (r)-(-)-3-carbamoymethyl-5-methylhexanoic Acid

    4. (r)-3-(carbamoylmethyl)-5-methylhexanoic Acid

    5. R-(-)-3-(carbamoylmethyl)-5-methylhexanoic Acid

    6. (r)-(-)-3-(carbamoylmethyl)-5-methylhexanoic Acid

    7. Isobutyl Glutarmonoamide

    8. 77m6vor9az

    9. Hexanoic Acid, 3-(2-amino-2-oxoethyl)-5-methyl-, (r)-

    10. Hexanoic Acid, 3-(2-amino-2-oxoethyl)-5-methyl-, (3r)-

    11. Mfcd09028111

    12. Pigmentyellow55

    13. (3r)-3-(carbamoylmethyl)-5-methylhexanoic Acid

    14. (r)-(-)-3-(carbamoymethyl)-5-methylhexanoic Acid

    15. Pregabalin Impurity Iii

    16. Intermediate Of Pregabalin

    17. Unii-77m6vor9az

    18. Ec 605-923-8

    19. Pci-6

    20. Isobutylglutarmonoamide

    21. Schembl664033

    22. (3r)-3-isobutylglutaramidic Acid

    23. Dtxsid401253937

    24. Amy40419

    25. Bcp09597

    26. Zinc22005637

    27. Akos006291565

    28. Ac-6812

    29. Gs-3374

    30. (r)-3-isobutyl Glutaric Acid Monoamide

    31. (r)-3-carbamoymethyl-5-methylhexanoic Acid

    32. Cs-0030799

    33. Pregabalin Impurity Isobutylglutarmonoamide

    34. A846639

    35. (r)-3-(2-amino-2-oxoethyl)-5-methylhexanoicacid

    36. (r)-(-)-3-(2-amino-2-oxoethyl)-5-methylhexanoic Acid

    2.3.2 Other Synonyms

    1. (r)-3-(2-amino-2-oxoethyl)-5-methylhexanoic Acid

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 187.24 g/mol
    Molecular Formula C9H17NO3
    XLogP30.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass187.12084340 g/mol
    Monoisotopic Mass187.12084340 g/mol
    Topological Polar Surface Area80.4 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity189
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1