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    CAS 181289-15-6

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    Also known as: 181289-15-6, 3-carbamoymethyl-5-methylhexanoic acid, Hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-, 3-(carbamoylmethyl)-5-methylhexanoic acid, Mfcd08457698, (+/-)-3-(carbamoylmethyl)-5-methylhexanoic acid
    Molecular Formula
    C9H17NO3
    Molecular Weight
    187.24  g/mol
    InChI Key
    NPDKTSLVWGFPQG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    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)
    2.1.3 InChI Key
    NPDKTSLVWGFPQG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(CC(=O)N)CC(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 181289-15-6

    2. 3-carbamoymethyl-5-methylhexanoic Acid

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

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

    5. Mfcd08457698

    6. (+/-)-3-(carbamoylmethyl)-5-methylhexanoic Acid

    7. Mfcd09028111

    8. Pregabalin Impurity 10

    9. 3-(2-amino-2-oxoethyl)-5-methylhexanoicacid

    10. Rac-pregabalin Impurity Iii

    11. Schembl664076

    12. Dtxsid60446389

    13. Bcp14082

    14. ( Inverted Exclamation Marka)-3-(carbamoylmethyl)-5-methylhexanoic Acid

    15. Akos006289231

    16. Ac-7772

    17. Am84634

    18. Sb44410

    19. 3-carbamoylmethyl-5-methyl-hexanoic Acid

    20. As-15327

    21. Sy046614

    22. Sy102936

    23. Cs-0154068

    24. Ft-0648924

    25. Ft-0651253

    26. Ft-0696295

    27. 3-(2-amino-2-oxoethyl)-5-methyl-hexanoic Acid

    28. 289c156

    29. 3-(2-amino-2-oxoethyl)-5-methylhexanoic

    30. A812604

    31. A1-00280

    32. ( Inverted Exclamation Marka)-3-(carbamoylmethyl)-5-methylhexanoicacid

    2.3 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 Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1