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CAS 15985-39-4
PharmaCompass
  • Chemistry
CAS 15985-39-4
Also known as: 15985-39-4, (2s)-2-amino-4-(s-methylsulfonimidoyl)butanoic acid, L-methionine [r,s]-sulfoximine, Methionine sulfoximine (l), Chebi:28490, L-s-(3-amino-3-carboxypropyl)-s-methylsulfoximine
Molecular Formula
C5H12N2O3S
Molecular Weight
180.222  g/mol
InChI Key
SXTAYKAGBXMACB-DPVSGNNYSA-N

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 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 15985-39-4

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

3. L-methionine [r,s]-sulfoximine

4. Methionine Sulfoximine (l)

5. Chebi:28490

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

7. Mfcd00002621

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

9. L-methionine (r,s)-sulfoximine

10. Prestwick_805

11. L-methionine-sulfoximine

12. Ac1q6thf

13. Prestwick0_000523

14. Prestwick1_000523

15. Prestwick2_000523

16. Prestwick3_000523

17. (2s)-2-amino-4-(methylsulfonimidoyl)butanoic Acid

18. Lopac0_000797

19. Bspbio_000505

20. Schembl187872

21. (2s)-2-amino-4-(s-methylsufonimidoyl)butanoic Acid

22. Spbio_002426

23. Ac1l3h04

24. Bpbio1_000557

25. Chembl143324

26. Chembl1627202

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

28. Molport-003-938-161

29. Hms1569j07

30. Hms2096j07

31. Hms3262o16

32. Tox21_500797

33. Anw-58082

34. Akos015892783

35. Ccg-204881

36. Fch3468694

37. Lp00797

38. Ncgc00094132-01

39. Ncgc00094132-02

40. Ncgc00094132-03

41. Ncgc00094132-04

42. Ncgc00261482-01

43. Ak-89301

44. Am003069

45. Kb-53326

46. Ax8136583

47. Tc-146827

48. Ab00513853

49. Eu-0100797

50. Ft-0084494

51. Ft-0084789

52. Az0001-0559

53. C03510

54. M 5379

55. Z-5302

56. I04-1120

57. J-009648

58. (2s)-2-amino-4-(s-methylsufonimidoyl)-butanoic Acid

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

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

2.3 Create Date
2005-06-24
3 Chemical and Physical Properties
Molecular Weight 180.222 g/mol
Molecular Formula C5H12N2O3S
XLogP3-1.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass180.057 g/mol
Monoisotopic Mass180.057 g/mol
Topological Polar Surface Area113 A^2
Heavy Atom Count11
Formal Charge0
Complexity244
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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