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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 JDMF, 1 KDMF

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1 JDMF
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Chemistry

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Also known as: 13189-98-5, S-(3-hydroxypropyl)-l-cysteine, Cleanal, L-cysteine, s-(3-hydroxypropyl)-, Fudosteine [inn], (-)-3-((3-hydroxypropyl)thio)-l-alanine

Molecular Formula

C₆H₁₃NO₃S

Molecular Weight

179.24 g/mol

InChI Key

KINWYTAUPKOPCQ-YFKPBYRVSA-N

FDA UNII

UR9VPI71PT

1 2D Structure

Fudosteine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-amino-3-(3-hydroxypropylsulfanyl)propanoic acid

2.1.2 InChI

InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1

2.1.3 InChI Key

KINWYTAUPKOPCQ-YFKPBYRVSA-N

2.1.4 Canonical SMILES

C(CO)CSCC(C(=O)O)N

2.1.5 Isomeric SMILES

C(CO)CSC[C@@H](C(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

UR9VPI71PT

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-amino-3-(3-hydroxypropylthio)propionic Acid

2. Ss320 A

3. Ss320a

2.3.2 Depositor-Supplied Synonyms

1. 13189-98-5

2. S-(3-hydroxypropyl)-l-cysteine

3. Cleanal

4. L-cysteine, S-(3-hydroxypropyl)-

5. Fudosteine [inn]

6. (-)-3-((3-hydroxypropyl)thio)-l-alanine

7. Ur9vpi71pt

8. (2r)-2-amino-3-[(3-hydroxypropyl)sulfanyl]propanoic Acid

9. Ncgc00164556-01

10. Dsstox_cid_26440

11. Dsstox_rid_81616

12. Dsstox_gsid_46440

13. (r)-2-amino-3-((3-hydroxypropyl)thio)propanoic Acid

14. Fudostein

15. Cleanal (tn)

16. Cas-13189-98-5

17. Ss320a

18. Unii-ur9vpi71pt

19. Spelear

20. (2r)-2-amino-3-(3-hydroxypropylsulfanyl)propanoic Acid

21. Fudosteine;

22. Alanine, 3-((3-hydroxypropyl)thio)-, L-

23. Fudosteine [jan]

24. Fudosteine (jp17/inn)

25. Fudosteine [mart.]

26. Fudosteine [who-dd]

27. Schembl230223

28. Chembl1555183

29. Dtxsid4046440

30. Chebi:31637

31. Ss-320a

32. Ss320 A

33. Fudosteine (r)-2-amino-3-(3-hydroxypropylthio)propionic Acid

34. Fudosteine (h-l-cys(proh)-oh)

35. Act10793

36. Hy-b0393

37. Zinc1618869

38. Tox21_112185

39. Mfcd00899873

40. S2129

41. Ss-320

42. Akos010386681

43. Tox21_112185_1

44. Ccg-266419

45. Ds-2359

46. Ncgc00164556-02

47. Ac-19984

48. 2-amino-3-(3-hydroxypropylthio)propionic Acid

49. D01845

50. Ab01274745-01

51. Ab01274745_02

52. 189f985

53. (r)-2-amino-3-(3-hydroxypropylthio)propanoic Acid

54. Q27291223

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₃NO₃S
Molecular Weight	179.24 g/mol
XLogP3	-3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	179.06161445 g/mol
Monoisotopic Mass	179.06161445 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	120
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