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    CAS 99189-60-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 99189-60-3, 2-(1-(2-amino-2-oxoethyl)cyclohexyl)acetic acid, 2-[1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid, 1,1-cyclohexanediacetic acid mono amide, Cyclohexaneacetic acid, 1-(2-amino-2-oxoethyl)-, 1-(carbamoylmethyl)cyclohexaneacetic acid
    Molecular Formula
    C10H17NO3
    Molecular Weight
    199.25  g/mol
    InChI Key
    QJGSJXLCJRXTRY-UHFFFAOYSA-N
    FDA UNII
    Q2L6GJL8MX
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid
    2.1.2 InChI
    InChI=1S/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14)
    2.1.3 InChI Key
    QJGSJXLCJRXTRY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CCC(CC1)(CC(=O)N)CC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    Q2L6GJL8MX
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 99189-60-3

    2. 2-(1-(2-amino-2-oxoethyl)cyclohexyl)acetic Acid

    3. 2-[1-(2-amino-2-oxoethyl)cyclohexyl]acetic Acid

    4. 1,1-cyclohexanediacetic Acid Mono Amide

    5. Cyclohexaneacetic Acid, 1-(2-amino-2-oxoethyl)-

    6. 1-(carbamoylmethyl)cyclohexaneacetic Acid

    7. [1-(2-amino-2-oxoethyl)cyclohexyl]acetic Acid

    8. 2-(1-carbamoylmethyl-cyclohexyl)-acetamide

    9. Mfcd02181086

    10. 1,1-cyclohexane Diacetic Acid Monoamide

    11. Cyclohexane 1,1-diacetic Acid Monoamide

    12. Q2l6gjl8mx

    13. 3,3-pentamethyleneglutaramic Acid

    14. Mls000080525

    15. (1-carbamoylmethyl-cyclohexyl)-acetic Acid

    16. 1,1-cyclohexanediacetic Acidmonoamide

    17. 1-(2-amino-2-oxoethyl)cyclohexaneacetic Acid

    18. Schembl2454102

    19. Chembl1342567

    20. Cyclohexanediacetic Acid Monoamide

    21. Dtxsid70349837

    22. Hms2462j07

    23. Zinc366885

    24. Bcp14075

    25. Bbl022555

    26. Stl049866

    27. Akos005703345

    28. Ac-8436

    29. 1,1-cyclohexanediacetic Acid, Mono-amide

    30. As-30317

    31. Smr000036610

    32. Sy023363

    33. Db-018691

    34. Cs-0067217

    35. Ft-0642390

    36. 1,1-cyclohexane Diacetic Acid Monoamide(cam)

    37. 1,1-cyclohexanediacetic Acid Monoamide, 97%

    38. 89c603

    39. 2-[1-(2-amino-2-oxo-ethyl)cyclohexyl]acetamide

    40. An-829/14685035

    41. J-503731

    2.4 Create Date
    2005-06-29
    3 Chemical and Physical Properties
    Molecular Weight 199.25 g/mol
    Molecular Formula C10H17NO3
    XLogP31.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass199.12084340 g/mol
    Monoisotopic Mass199.12084340 g/mol
    Topological Polar Surface Area80.4 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity232
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1