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CAS 109010-60-8
PharmaCompass
CAS 109010-60-8
Also known as: 109010-60-8, (s)-tert-butyl 2-(3-amino-2-oxo-2,3,4,5-tetrahydro-1h-benzo[b]azepin-1-yl)acetate, S-atba, Unii-5wj869a7ay, An-668/40768843, Tert-butyl (s)-2-(3-amino-2-oxo-2,3,4,5-tetrahydrobenzo[b]azepin-1-yl)acetate
Molecular Formula
C16H22N2O3
Molecular Weight
290.363  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)-tert-butyl 2-(3-amino-2-oxo-2,3,4,5-tetrahydro-1h-benzo[b]azepin-1-yl)acetate

3. S-atba

4. Unii-5wj869a7ay

5. An-668/40768843

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

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

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

9. Ak-39975

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

11. J-502511

12. 1,1-dimethylethyl ((3s)-3-amino-2-oxo-2,3,4,5-tetrahydro-1h-1-benzazepin-1-yl)acetate

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

14. 1h-1-benzazepine-1-acetic Acid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl Ester, (3s)-

15. T-butyl,3s-amino-2,3,4,5-tetrahydro-1h-[1]benaepin-2-one-1acetate

16. 1,1-dimethylethyl [(3s)-3-amino-2-oxo-2,3,4,5-tetrahydro-1h-1-benzazepin-1-yl]acetate

17. (3s)-3-amino-1-(tert-butylcarboxymethyl)-2,3,4,5-tetrahydro-1h-benzazepin-2-one

18. Pubchem16776

19. 5wj869a7ay

20. Ac1o46a4

21. Schembl5698825

22. Jsp000740

23. Ctk4a6290

24. Dtxsid80148797

25. Molport-003-802-980

26. Qtedvvhltmeltb-lbprgkrzsa-n

27. Acn-s003839

28. Act01801

29. Cs-d0726

30. Ks-00000c8a

31. Ac-767

32. Anw-16003

33. Ca-292

34. Ca0163

35. Mfcd03426719

36. Zinc53112900

37. Akos015854177

38. Akos015888693

39. Ds-1653

40. Acm109010608

41. Bc220263

42. Br-39975

43. Cj-20715

44. Kb-05668

45. Or350442

46. Sc-26632

47. Sy014475

48. Ab0010989

49. Aj-112161

50. Ax8017482

51. St2408369

52. Tc-104748

53. Tl8000288

54. Tr-002018

55. Bg01582990

56. Ft-0602887

57. A-3974

58. 010a608

59. (s)-3-amino-2,3,4,5-tetrahydro-2-oxo-1h-1-

60. I06-1940

61. (3s)-2,3,4,5-tetrahydro-2-oxo-3-amino-1h-1-benzazepine-1-acetic Acid Tert-butyl Ester

62. (3s)-3-amino-1-t-butoxycarbonylmethyl-2,3,4,5-tetrahydro-1h-benzazepin-2-one

63. (7s-amino-6-oxo-6,7,8,9-tetrahydro-5h-benzocyclohepten-5-yl)-acetic Acid Tert-butyl Ester

64. (s)-3-amino-1-(t-butoxycarbonylmethyl)-2-oxo-2,3,4,5-tetrahydro-1h-benzo[b]azepine

65. (s)-3-amino-2,3,4,5-tetrahydro-2-oxo-1h-1-benzazepine-1-acetatic Acid-1,1-dimethylethyl

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

67. 2-methyl-2-propanyl [(3s)-3-amino-2-oxo-2,3,4,5-tetrahydro-1h-1-benzazepin-1-yl]acetate

68. 3-(s)-(-)-amino-1-tertbutyloxycarbonylmethyl-2,3,4,5-tetrahydro-1h-1-benzazepin-2-one

69. 3-(s)-amino-1-tertbutyloxy Carbonylmethyl-2,3,4,5-tetrahydro- 1h-1-benzazepin-2-one

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

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

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

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

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

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

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

77. (3s)-1h-1-benzazepine-1-acetic Acid 3-amino-2,3,4,5-tetrahydro-2-oxo-1,1-dimethylethyl Ester

78. (s)-3-amino-2,3,4,5-tetrahydro-2-oxo-1h-1-benzazepine-1-acetaticacid-1,2-dimethylethylester

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

80. 1h-1-benzazepine-1-aceticacid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl Ester, (3s)-

2.4 Create Date
2005-07-12
3 Chemical and Physical Properties
Molecular Weight 290.363 g/mol
Molecular Formula C16H22N2O3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass290.163 g/mol
Monoisotopic Mass290.163 g/mol
Topological Polar Surface Area72.6 A^2
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
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