N-Acetyl-D-Alanine

Synopsis, Chemistry

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Also known as: 19436-52-3, Ac-d-ala-oh, (r)-2-acetamidopropanoic acid, (2r)-2-acetamidopropanoic acid, Acetyl-d-alanine, Iie41sbq9l

Molecular Formula

C₅H₉NO₃

Molecular Weight

131.13 g/mol

InChI Key

KTHDTJVBEPMMGL-GSVOUGTGSA-N

FDA UNII

IIE41SBQ9L

N-Acetyl-D-alanine is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

N-Acetyl-D-Alanine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-acetamidopropanoic acid

2.1.2 InChI

InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m1/s1

2.1.3 InChI Key

KTHDTJVBEPMMGL-GSVOUGTGSA-N

2.1.4 Canonical SMILES

CC(C(=O)O)NC(=O)C

2.1.5 Isomeric SMILES

C[C@H](C(=O)O)NC(=O)C

2.2 Other Identifiers

2.2.1 UNII

IIE41SBQ9L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 19436-52-3

2. Ac-d-ala-oh

3. (r)-2-acetamidopropanoic Acid

4. (2r)-2-acetamidopropanoic Acid

5. Acetyl-d-alanine

6. Iie41sbq9l

7. D-alanine, N-acetyl-

8. N-acetyl-d-ala

9. Nsc-203819

10. (r)-2-acetylamino-propionic Acid

11. Einecs 243-066-8

12. N-acetyl D-alanine

13. D-alanine,n-acetyl-

14. Unii-iie41sbq9l

15. Schembl330308

16. Chembl143309

17. (r)-2-acetamido-propanoic Acid

18. Alanine, N-acetyl-, D-

19. Dtxsid101315865

20. Zinc114138

21. (r)-(+)-n-acetylalanine

22. Mfcd00063133

23. Akos016842909

24. Am81474

25. Cs-w013429

26. Fd21057

27. Hy-w012713

28. Nsc 203819

29. Ds-15979

30. N-alpha-acetyl-d-alanine (ac-d-ala-oh)

31. A813726

32. J-012586

2.4 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₅H₉NO₃
Molecular Weight	131.13 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	131.058243149 g/mol
Monoisotopic Mass	131.058243149 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	132
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