CAS 109010-60-8

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3 End Use APIs
1 Related Intermediates

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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

CAS 109010-60-8

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 Formula	C₁₆H₂₂N₂O₃
Molecular Weight	290.36 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	290.16304257 g/mol
Monoisotopic Mass	290.16304257 g/mol
Topological Polar Surface Area	72.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	403
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1