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2D Structure
Also known as: 96-81-1, Ac-val-oh, N-acetylvaline, Acetyl-l-valine, Acetylvaline, L-valine, n-acetyl-
Molecular Formula
C7H13NO3
Molecular Weight
159.18  g/mol
InChI Key
IHYJTAOFMMMOPX-LURJTMIESA-N
FDA UNII
U83P7H9HV3

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-acetamido-3-methylbutanoic acid
2.1.2 InChI
InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m0/s1
2.1.3 InChI Key
IHYJTAOFMMMOPX-LURJTMIESA-N
2.1.4 Canonical SMILES
CC(C)C(C(=O)O)NC(=O)C
2.1.5 Isomeric SMILES
CC(C)[C@@H](C(=O)O)NC(=O)C
2.2 Other Identifiers
2.2.1 UNII
U83P7H9HV3
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Acetyl-val

2. N-acetyl-d,l-valine

3. N-acetyl-dl-valine

4. N-acetylvaline

5. N-acetylvaline, (d)-isomer

6. N-acetylvaline, (l)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 96-81-1

2. Ac-val-oh

3. N-acetylvaline

4. Acetyl-l-valine

5. Acetylvaline

6. L-valine, N-acetyl-

7. (s)-2-acetamido-3-methylbutanoic Acid

8. (2s)-2-acetamido-3-methylbutanoic Acid

9. N-acetyl Valine

10. Valine, N-acetyl-, L-

11. U83p7h9hv3

12. N-acetyl-valine

13. Unii-u83p7h9hv3

14. Mfcd00066066

15. N-acyl-valine

16. Einecs 202-537-8

17. Ac-l-val-oh

18. Ac-val

19. L-n-acetylvaline

20. Schembl132349

21. S-(-)-n-acetylvaline

22. Chebi:21565

23. Dtxsid40914697

24. Hms1719j05

25. Zinc399365

26. Einecs 221-321-4

27. Akos001078320

28. Akos015837737

29. Am82366

30. Cs-w016182

31. Gs-3342

32. Hy-w015466

33. Nsc 122016

34. (s)-2-acetylamino-3-methylbutyric Acid

35. Ncgc00323030-01

36. Ts-03593

37. N-alpha-actetyl-l-valine (ac-l-val-oh)

38. A-1897

39. O10207

40. Ab01318387-02

41. J-300293

42. W-100131

43. Q27290813

44. Z57032483

2.4 Create Date
2005-07-09
3 Chemical and Physical Properties
Molecular Weight 159.18 g/mol
Molecular Formula C7H13NO3
XLogP30
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass159.08954328 g/mol
Monoisotopic Mass159.08954328 g/mol
Topological Polar Surface Area66.4 Ų
Heavy Atom Count11
Formal Charge0
Complexity165
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1