CAS 15985-39-4

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Also known as: 15985-39-4, (2s)-2-amino-4-(s-methylsulfonimidoyl)butanoic acid, L-methionine-s,r-sulfoximine, L-methionine [r,s]-sulfoximine, Butanoic acid, 2-amino-4-(s-methylsulfonimidoyl)-, (2s)-, L-s-(3-amino-3-carboxypropyl)-s-methylsulfoximine

Molecular Formula

C₅H₁₂N₂O₃S

Molecular Weight

180.23 g/mol

InChI Key

SXTAYKAGBXMACB-DPVSGNNYSA-N

FDA UNII

DE3D2PZ3TT

1 2D Structure

CAS 15985-39-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-4-(methylsulfonimidoyl)butanoic acid

2.1.2 InChI

InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1

2.1.3 InChI Key

SXTAYKAGBXMACB-DPVSGNNYSA-N

2.1.4 Canonical SMILES

CS(=N)(=O)CCC(C(=O)O)N

2.1.5 Isomeric SMILES

CS(=N)(=O)CC[C@@H](C(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

DE3D2PZ3TT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 15985-39-4

2. (2s)-2-amino-4-(s-methylsulfonimidoyl)butanoic Acid

3. L-methionine-s,r-sulfoximine

4. L-methionine [r,s]-sulfoximine

5. Butanoic Acid, 2-amino-4-(s-methylsulfonimidoyl)-, (2s)-

6. L-s-(3-amino-3-carboxypropyl)-s-methylsulfoximine

7. L-methionine-(s,r)-sulfoximine

8. De3d2pz3tt

9. Methionine Sulfoximine (l)

10. M9p6yz6jx9

11. Methionine Sulfoximine, (s)-

12. Chebi:28490

13. (2s)-2-amino-4-(s-methylsufonimidoyl)butanoic Acid

14. L-methionine-dl-sulfoximine

15. 2s-amino-4-(s-methylsulfonimidoyl)-butanoic Acid

16. L-methionine [s]-sulfoximine

17. 21752-32-9

18. (2s)-2-amino-4-((s(s))-s-methylsulfonimidoyl)butanoic Acid

19. Butanoic Acid, 2-amino-4-((s(s))-s-methylsulfonimidoyl)-, (2s)-

20. (2s)-2-amino-4-(methylsulfonimidoyl)butanoic Acid

21. 7x87yr5kvs

22. Methionine Sulfoximine, (r)-

23. Unii-m9p6yz6jx9

24. (2s)-2-amino-4-[imino(methyl)oxo-

25. E?-sulfanyl]butanoic Acid

26. Prestwick_805

27. L-methionine-sulfoximine

28. Prestwick0_000523

29. Prestwick1_000523

30. Prestwick2_000523

31. Prestwick3_000523

32. Unii-de3d2pz3tt

33. Lopac0_000797

34. Bspbio_000505

35. Schembl187872

36. Spbio_002426

37. Bpbio1_000557

38. Chembl143324

39. Methionine-dl-sulfoximine

40. Chembl1627202

41. Butanoic Acid, 2-amino-4-(s-methylsufonimidoyl)-, (2s)-

42. Dtxsid30936181

43. Hms1569j07

44. Hms2096j07

45. Hms3262o16

46. Bcp10104

47. Hy-b1692

48. Tox21_500797

49. L-methionine-(r)-sulfoximine

50. Mfcd00063094

51. Methionine-dl-sulfoximine, L-

52. Akos015892783

53. (2s,sr)-methionine Sulfoximine

54. Ccg-204881

55. Db14103

56. Lp00797

57. Sdccgsbi-0050774.p002

58. Ncgc00094132-01

59. Ncgc00094132-02

60. Ncgc00094132-03

61. Ncgc00094132-04

62. Ncgc00094132-07

63. Ncgc00261482-01

64. As-40141

65. Ds-018180

66. Ab00513853

67. Cs-0013677

68. Eu-0100797

69. C03510

70. M 5379

71. A810076

72. Sr-01000075995

73. J-009648

74. Sr-01000075995-1

75. (2s)-2-amino-4-(s-methylsufonimidoyl)-butanoic Acid

76. Q27103738

77. (2s)-2-amino-4-((s(r))-s-methylsulfonimidoyl)butanoic Acid

78. L-methionine Sulfoximine, Certified Reference Material, Tracecert(r)

79. Butanoic Acid, 2-amino-4-((s(r))-s-methylsulfonimidoyl)-, (2s)-

80. L-methionine Sulfoximine, Pharmagrade, Manufactured Under Appropriate Gmp Controls For Pharma Or Biopharmaceutical Production.

81. Mso

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₂N₂O₃S
Molecular Weight	180.23 g/mol
XLogP3	-1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	180.05686342 g/mol
Monoisotopic Mass	180.05686342 g/mol
Topological Polar Surface Area	113 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	244
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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