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Also known as: 20859-02-3, 3-methyl-l-valine, (2s)-2-amino-3,3-dimethylbutanoic acid, H-tle-oh, (s)-2-amino-3,3-dimethylbutanoic acid, Valine, 3-methyl-
Molecular Formula
C6H13NO2
Molecular Weight
131.17  g/mol
InChI Key
NPDBDJFLKKQMCM-SCSAIBSYSA-N
FDA UNII
1E6RFC9IVP

CAS 20859-02-3
1 2D Structure

CAS 20859-02-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-amino-3,3-dimethylbutanoic acid
2.1.2 InChI
InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1
2.1.3 InChI Key
NPDBDJFLKKQMCM-SCSAIBSYSA-N
2.1.4 Canonical SMILES
CC(C)(C)C(C(=O)O)N
2.1.5 Isomeric SMILES
CC(C)(C)[C@@H](C(=O)O)N
2.2 Other Identifiers
2.2.1 UNII
1E6RFC9IVP
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 2-adba

2. 2-amino-3,3-dimethylbutanoic Acid

3. 2-amino-3,3-dimethylbutanoic Acid, (dl)-isomer

4. 2-amino-3,3-dimethylbutanoic Acid, (l)-isomer

5. 2-amino-3,3-dimethylbutyric Acid

6. D-tert-leucine

7. Tert-leucine

2.3.2 Depositor-Supplied Synonyms

1. 20859-02-3

2. 3-methyl-l-valine

3. (2s)-2-amino-3,3-dimethylbutanoic Acid

4. H-tle-oh

5. (s)-2-amino-3,3-dimethylbutanoic Acid

6. Valine, 3-methyl-

7. L-valine, 3-methyl-

8. 471-50-1

9. L-tert Leucine

10. (2s)-2-amino-3,3-dimethyl-butanoic Acid

11. (s)-tert-butylglycine

12. 1e6rfc9ivp

13. Mfcd00064218

14. 3-methyl-l-valin

15. T-butylglycine

16. (l)-tert-leucine

17. L-2-amino-3,3-dimethylbutanoic Acid

18. (s)-2-amino-3,3-dimethylbutyric Acid

19. 2-amino-3,3-dimethylbutanoic Acid #

20. Nsc-203785

21. L-tertiary Leucine

22. Tert-leu-oh

23. L-tert-butylglycine

24. Racemic Tert-leucine

25. T-leucine

26. L-t-butylglycine

27. Racemic Tert-butylglycine

28. L-tert-leucine, 99%

29. Unii-1e6rfc9ivp

30. (s)-tert-leucine

31. H-l-tle-oh

32. Schembl6433

33. Dtxsid001017204

34. Zinc164935

35. Act00048

36. Cs-d0917

37. Str07808

38. Akos015841183

39. Ac-1454

40. Ac-4269

41. Nsc 203785

42. 2(s)-amino-3,3-dimethyl-butyric Acid

43. Hy-59140

44. Am20090175

45. L0147

46. L-tert-leucine, Puriss., >=99.0% (nt)

47. L-2720

48. 859t023

49. A827162

50. J-500944

51. Q2405866

52. Z1270387253

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 131.17 g/mol
Molecular Formula C6H13NO2
XLogP3-1.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass131.094628657 g/mol
Monoisotopic Mass131.094628657 g/mol
Topological Polar Surface Area63.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity115
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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