CAS 20859-02-3

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4 End Use APIs
42 Related Intermediates

Chemistry

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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

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 Formula	C₆H₁₃NO₂
Molecular Weight	131.17 g/mol
XLogP3	-1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	131.094628657 g/mol
Monoisotopic Mass	131.094628657 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	115
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