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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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ACTIVE PHARMA INGREDIENTS

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Chemistry

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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

N-Acetyl-L-Valine

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 Formula	C₇H₁₃NO₃
Molecular Weight	159.18 g/mol
XLogP3	0
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	159.08954328 g/mol
Monoisotopic Mass	159.08954328 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	165
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