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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Homocysteine, 6027-13-0, (2s)-2-amino-4-sulfanylbutanoic acid, (s)-2-amino-4-mercaptobutanoic acid, 2-amino-4-mercapto-butyric acid, Chebi:17588

Molecular Formula

C₄H₉NO₂S

Molecular Weight

135.19 g/mol

InChI Key

FFFHZYDWPBMWHY-VKHMYHEASA-N

FDA UNII

0LVT1QZ0BA

A thiol-containing amino acid formed by a demethylation of METHIONINE.

1 2D Structure

L-Homocysteine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-4-sulfanylbutanoic acid

2.1.2 InChI

InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

2.1.3 InChI Key

FFFHZYDWPBMWHY-VKHMYHEASA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

0LVT1QZ0BA

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2 Amino 4 Mercaptobutyric Acid

2. 2-amino-4-mercaptobutyric Acid

3. Homocysteine

4. Homocysteine, L Isomer

5. Homocysteine, L-isomer

6. L-isomer Homocysteine

2.3.2 Depositor-Supplied Synonyms

1. Homocysteine

2. 6027-13-0

3. (2s)-2-amino-4-sulfanylbutanoic Acid

4. (s)-2-amino-4-mercaptobutanoic Acid

5. 2-amino-4-mercapto-butyric Acid

6. Chebi:17588

7. L-2-amino-4-mercaptobutyric Acid

8. 0lvt1qz0ba

9. Chembl469662

10. Hcy

11. Homo-cys

12. H-hcys-oh

13. 454-28-4

14. Homocysteine, L-

15. Butyric Acid, 2-amino-4-mercapto-

16. Mfcd00151320

17. Hcs

18. Homocysteine (van)

19. Unii-0lvt1qz0ba

20. 2-amino-4-sulfanylbutanoate

21. Nsc-43117

22. Nsc-118376

23. Einecs 227-891-0

24. (s)-2-amino-4-mercaptobutyric Acid

25. Nsc 43117

26. Nsc 118376

27. 2-amino-4-mercaptobutyric Acid (van)

28. Butyric Acid, 2-amino-4-mercapto-, L-

29. (s)-homocysteine

30. Butanoic Acid, 2-amino-4-mercapto- (van)

31. Homocysteine [mi]

32. Butanoic Acid, 2-amino-4-mercapto-, (s)-

33. Epitope Id:143650

34. Schembl35837

35. 2-amino-4-mercapto-butanoate

36. Gtpl5198

37. Dtxsid3041039

38. 2-amino-4-mercapto-dl-butyrate

39. 2-amino-4-mercapto-butanoic Acid

40. Zinc895077

41. (s)-2-amino-4-mercapto-butanoate

42. L-2-amino-4-mercapto-butyric Acid

43. (s)-2-amino-4-mercaptobutanoicacid

44. 2-amino-4-mercapto-dl-butyric Acid

45. Bdbm50242405

46. Dl-2-amino-4-mercapto-butyric Acid

47. L-homocysteine, >=98.0% (nt)

48. Akos006272166

49. (s)-2-amino-4-mercapto-butanoic Acid

50. Cs-w011063

51. Db04422

52. Fs-6405

53. Hy-w010347

54. C00155

55. H-2800

56. I11579

57. A832662

58. Q26992833

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₄H₉NO₂S
Molecular Weight	135.19 g/mol
XLogP3	-3.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	135.03539970 g/mol
Monoisotopic Mass	135.03539970 g/mol
Topological Polar Surface Area	64.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	86.1
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

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ACTIVE PHARMA INGREDIENTS

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