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    CAS 109010-60-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 109010-60-8, S-atba, Benazepril related compound f, (s)-t-butyl 2-(3-amino-2-oxo-2,3,4,5-tetrahydro-1h-benzo[b]azepin-1-yl)acetate, Tert-butyl 2-[(3s)-3-amino-2-oxo-4,5-dihydro-3h-1-benzazepin-1-yl]acetate, 1,1-dimethylethyl ((3s)-3-amino-2-oxo-2,3,4,5-tetrahydro-1h-1-benzazepin-1-yl)acetate
    Molecular Formula
    C16H22N2O3
    Molecular Weight
    290.36  g/mol
    InChI Key
    QTEDVVHLTMELTB-LBPRGKRZSA-N
    FDA UNII
    5WJ869A7AY
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
    2.1.2 InChI
    InChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20/h4-7,12H,8-10,17H2,1-3H3/t12-/m0/s1
    2.1.3 InChI Key
    QTEDVVHLTMELTB-LBPRGKRZSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)CN1C2=CC=CC=C2CCC(C1=O)N
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)CN1C2=CC=CC=C2CC[C@@H](C1=O)N
    2.2 Other Identifiers
    2.2.1 UNII
    5WJ869A7AY
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 109010-60-8

    2. S-atba

    3. Benazepril Related Compound F

    4. (s)-t-butyl 2-(3-amino-2-oxo-2,3,4,5-tetrahydro-1h-benzo[b]azepin-1-yl)acetate

    5. Tert-butyl 2-[(3s)-3-amino-2-oxo-4,5-dihydro-3h-1-benzazepin-1-yl]acetate

    6. 1,1-dimethylethyl ((3s)-3-amino-2-oxo-2,3,4,5-tetrahydro-1h-1-benzazepin-1-yl)acetate

    7. 5wj869a7ay

    8. Tert-butyl (s)-2-(3-amino-2-oxo-2,3,4,5-tetrahydrobenzo[b]azepin-1-yl)acetate

    9. 1,1-dimethylethyl [(3s)-3-amino-2-oxo-2,3,4,5-tetrahydro-1h-1-benzazepin-1-yl]acetate

    10. Tert-butyl 2-[(3s)-3-amino-2-oxo-2,3,4,5-tetrahydro-1h-1-benzazepin-1-yl]acetate

    11. 1h-1-benzazepine-1-acetic Acid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl Ester, (3s)-

    12. Unii-5wj869a7ay

    13. Mfcd03426719

    14. Tert-butyl-(s)-(3-amino-2-oxo-2,3,4,5-tetrahydrobenzo[b]azepin-1-yl) Acetate

    15. Tert-butyl-3-amino-2,3,4,5-tetrahydro-2-oxo-1h-(3s)-benzazepine-1-acetate

    16. Benazepril Ep Impurity F

    17. Ec 700-294-7

    18. (s)-3-amino-2,3,4,5-tetrahydro-2-oxo-1h-1-benazepine-1-acetic Acid 1,1-dimethyl Ethyl Ester

    19. An-668/40768843

    20. Schembl5698825

    21. Dtxsid80148797

    22. (7s-amino-6-oxo-6,7,8,9-tetrahydro-5h-benzocyclohepten-5-yl)-acetic Acid Tert-butyl Ester

    23. Act01801

    24. Bcp13482

    25. Cs-d0726

    26. Ac-767

    27. Zinc53112900

    28. Akos015854177

    29. Akos015888693

    30. Ds-1653

    31. Benazepril Related Compound F [usp-rs]

    32. 010a608

    33. A801954

    34. Benazepril Related Compound F [usp Impurity]

    35. J-502511

    36. Q27262960

    37. Benazepril Hydrochloride Impurity F [ep Impurity]

    38. Tbu-(s)-(3-amino-2-oxo-2,3,4,5-tetrahydrobenzo[b]azepin-1-yl) Acetate

    39. (3s)-2,3,4,5-tetrahydro-2-oxo-3-amino-1h-1-benzazepine-1-acetic Acid Tert-butyl Ester

    40. (3s)-3-amino-1-t-butoxycarbonylmethyl-2,3,4,5-tetrahydro-1h-benzazepin-2-one

    41. (s)-1,1-dimethylethyl 3-amino-2-oxo-2,3,4,5-tetrahydro-1h-benz(b)azepin-1-acetate

    42. (s)-3-amino-2,3,4,5-tetrahydro-2-oxo-1h-1-benzazepine-1-acetic Acid T-butyl Ester

    43. (s)-neopentyl 2-(3-amino-2-oxo-2,3,4,5-tetrahydro-1h-benzo[b]azepin-1-yl)acetate

    44. (s)-tert-butyl2-(3-amino-2-oxo-2,3,4,5-tetrahydro-1h-benzo[b]azepin-1-yl)acetate

    45. 2-methyl-2-propanyl [(3s)-3-amino-2-oxo-2,3,4,5-tetrahydro-1h-1-benzazepin-1-yl]acetate

    46. T-butyl 3-(s)-amino-2,3,4,5-tetrahydro-1h-[1]benzepine-2-one-1-acetate

    47. Tert-butyl (3-amino-2-oxo-2,3,4,5-tetrahydro-1h-1-benzazepin-1-yl)acetate

    48. Tert-butyl (3s)-3-amino-2,3,4,5-tetrahydro-1h-(1)-benzazepin-2-one-1-acetate

    49. Tert-butyl (3s)-3-amino-2,3,4,5-tetrahydro-2-oxo-1h-1-benzazepine-1-acetate

    50. Tert-butyl (3s)-3-amino-2,3,4,5-tetrahydro-2-oxo-1h-benzazepine-1-acetate

    51. Tert-butyl-(s)-(3-amino-2-oxo-2,3,4,5-tetrahydro Benzo[b]azepin-1-yl)acetate

    52. Tertbutyl (3s)-3-amino-2,3,4,5-tetrahydro-1h-(1)-benzazepin-2-one-1-acetate

    53. (s)-1-((tert-butyloxycarbonyl)methyl)-3-amino-2,3,4,5-tetrahydro-1h-(1)benzazepin-2-one

    54. 1h-1-benzazepine-1-acetic Acid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl Ester, (s)-

    55. Benazepril Usp Related Compound F ; 1,1-dimethylethyl [(3s)-3-amino-2-oxo-2,3,4,5-tetrahydro-1h-1-benzazepin-1-yl]acetate; Tert-butyl-(s)-(3-amino-2-oxo-2,3,4,5-tetrahydrobenzo[b]azepin-1-yl) Acetate

    56. S-atba Pound>>(s)-3-amino-2,3,4,5-tetrahydro-2-oxo-1h-1-benazepine-1-acetic Acid 1,1-dimethyl Ethyl Ester; Tert-butyl-3-amino-2,3,4,5-tetrahydro-2-oxo-1h-(3s)-benzazepine-1-ace

    2.4 Create Date
    2005-07-12
    3 Chemical and Physical Properties
    Molecular Weight 290.36 g/mol
    Molecular Formula C16H22N2O3
    XLogP31.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass290.16304257 g/mol
    Monoisotopic Mass290.16304257 g/mol
    Topological Polar Surface Area72.6 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity403
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1