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Overview of CAS 96034-64-9

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(4S)-1-(4-Nitrobenzyloxycarbonyl)-4-mercapto-N,N-dimethyl-L-prolinamide
PharmaCompass
(4S)-1-(4-Nitrobenzyloxycarbonyl)-4-mercapto-N,N-dimethyl-L-prolinamide
Also known as: 96034-64-9, Side chain for meropenem, (2s,4s)-4-nitrobenzyl 2-(dimethylcarbamoyl)-4-mercaptopyrrolidine-1-carboxylate, (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine, 2-dimethylcarbamoyl-4-mercapto-pyrr, (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)pyrrolidine
Molecular Formula
C15H19N3O5S
Molecular Weight
353.393  g/mol
InChI Key
VGLBNJWGUYQZHD-STQMWFEESA-N

1 2D Structure

(4S)-1-(4-Nitrobenzyloxycarbonyl)-4-mercapto-N,N-dimethyl-L-prolinamide

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
2.1.2 InChI
InChI=1S/C15H19N3O5S/c1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,24H,7-9H2,1-2H3/t12-,13-/m0/s1
2.1.3 InChI Key
VGLBNJWGUYQZHD-STQMWFEESA-N
2.1.4 Canonical SMILES
CN(C)C(=O)C1CC(CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])S
2.1.5 Isomeric SMILES
CN(C)C(=O)[C@@H]1C[C@@H](CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])S
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 96034-64-9

2. Side Chain For Meropenem

3. (2s,4s)-4-nitrobenzyl 2-(dimethylcarbamoyl)-4-mercaptopyrrolidine-1-carboxylate

4. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine

5. 2-dimethylcarbamoyl-4-mercapto-pyrr

6. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)pyrrolidine

7. Ak-49162

8. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(4'-nitrobenzyloxycarbonyl)-1-pyrrolidine

9. (2s,4s)-2-(dimethylaminocarblnyl)-4-mercapto-1-(4'-nitrobenzyloxycarbonyl)-1-pyrrolidine

10. (4-nitrophenyl)methyl (2s,4s)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

11. (2s,4s)-2-(dimethylaminocarboxyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine

12. Enzyl Ester

13. Schembl336792

14. 2s Cis Pnb(side Chain)

15. Ctk3j2821

16. Ks-00000jsa

17. Dtxsid20446628

18. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto -1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine

19. (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanyl-pyrrolidine-1-carboxylate

20. Molport-003-987-485

21. Cs0027

22. Mfcd08063348

23. Olidine-1-carboxylic Acid 4-nitro-b

24. Zinc16696702

25. Akos015919512

26. Ab43484

27. Ac-5311

28. Acn-043285

29. Cd-1338

30. Chm0015349

31. Cs-w006146

32. Rl06078

33. Rtr-030111

34. (4-nitrophenyl)methyl (2s,4s)-2-(dimethylcarbamoyl)-4-sulfanyl-pyrrolidine-1-carboxylate

35. Aj-69140

36. An-11134

37. As-13574

38. Br-49162

39. I741

40. Kb-62724

41. Side Chain For Meropenem(2s-cis)

42. Ax8023261

43. Tl8006003

44. Tr-030111

45. Ft-0642318

46. N0828

47. St24020292

48. M-1129

49. 034d649

50. C-20698

51. Q-101434

52. (4s)-1-(4-nitrobenzyloxycarbonyl)-4-mercapto-n,n-dimethyl-l-prolinamide

53. ((2s,4s)-4-nitrobenzyl 2-(dimethylcarbamonyl)-4-mercaptopyrrolidine-1-carboxylate

54. (2s,4s)-1-(p-nitrobenzyloxycarbonyl)-2-dimethylcarbamoyl-4-mercaptopyrrolidine

55. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(pnitrobenzyloxycarbonyl)-1-pyrrolidine

56. (2s,4s)-2-(dimethylcarbamoyl)-4-mercapto-1-pyrrolidinecarboxylic Acid 4-nitrobenzyl Ester

57. (2s,4s)-2-dimethylaminocarbonyl-4-mercapto-1-(4-nitrobenzyloxycarbonyl)-1-pyrrolidine

58. (2s,4s)-2-dimethylaminocarbonyl-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-pyrrolidine

59. (2s,4s)-2-dimethylcarbamoyl-1-(4-nitrobenzyloxycarbonyl)-4-mercaptopyrrolidine

60. (2s,4s)-4-nitrobenzyl2-(dimethylcarbamoyl)-4-mercaptopyrrolidine-1-carboxylate

61. (2s,4s)-dimethylcarbamoyl-1-(4-nitrobenzyloxycarbonyl)-4-mercaptopyrrolidine

62. 2-dimethylcarbamoyl-4-mercapto-pyrrolidine-1-carboxylic Acid 4-nitro-benzyl Ester

63. 4-nitrobenzyl (2s,4s)-2-(dimethylcarbamoyl)-4-mercapto-1-pyrrolidinecarboxylate

64. 4-nitrobenzyl (2s,4s)-2-(dimethylcarbamoyl)-4-mercaptopyrrolidine-1-carboxylate

65. 4-nitrobenzyl (2s,4s)-2-(dimethylcarbamoyl)-4-sulfanyl-1-pyrrolidinecarboxylate

66. 4-nitrobenzyl (2s,4s)-2-[(dimethylamino)carbonyl]-4- Mercaptopyrrolidine-1-carboxylate

67. 4-nitrobenzyl (2s,4s)-2-[(dimethylamino)carbonyl]-4-mercaptopyrrolidine-1-carboxylate

68. (2s,4s)-2-dimethylcarbamoyl-4-mercapto-pyrrolidine-1-carboxylic Acid 4-nitro-benzyl Ester

69. (2s,4s)-4-mercapto-2-(dimethylamino)carbonyl-1-(4-nitrobenzyloxy) Carbonyl Pyrrolidine

70. (2s-cis)-2-[(dimethylamino)carbonyl]-4-mercapto-1-pyrrolidinecarboxylic Acid (4-nitrophenyl) Methyl Ester

71. 1-pyrrolidinecarboxylicacid, 2-[(dimethylamino)carbonyl]-4-mercapto-, (4-nitrophenyl)methyl Ester,(2s-cis)-

72. 4-nitrobenzyl (2s,4s)-2-(dimethylcarbamoyl)-4-sulfanyl-1-pyrrolidinecarboxylate, Antibiotic For Culture Media Use Only

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 353.393 g/mol
Molecular Formula C15H19N3O5S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass353.105 g/mol
Monoisotopic Mass353.105 g/mol
Topological Polar Surface Area96.7 A^2
Heavy Atom Count24
Formal Charge0
Complexity488
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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