N-Acetyl-L-Carnosine

Synopsis, Chemistry

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Also known as: 56353-15-2, N-acetylcarnosine, N-acetyl carnosine, (s)-2-(3-acetamidopropanamido)-3-(1h-imidazol-4-yl)propanoic acid, 0tpn86oqif, N-acetyl-beta-alanyl-l-histidine

Molecular Formula

C₁₁H₁₆N₄O₄

Molecular Weight

268.27 g/mol

InChI Key

BKAYIFDRRZZKNF-VIFPVBQESA-N

FDA UNII

0TPN86OQIF

1 2D Structure

N-Acetyl-L-Carnosine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

2.1.2 InChI

InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m0/s1

2.1.3 InChI Key

BKAYIFDRRZZKNF-VIFPVBQESA-N

2.1.4 Canonical SMILES

CC(=O)NCCC(=O)NC(CC1=CN=CN1)C(=O)O

2.1.5 Isomeric SMILES

CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

0TPN86OQIF

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cl 1700

2. N-acetyl-l-carnosine Aluminum

3. N-acetylcarnosine

4. N-acetylcarnosine, (dl)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 56353-15-2

2. N-acetylcarnosine

3. N-acetyl Carnosine

4. (s)-2-(3-acetamidopropanamido)-3-(1h-imidazol-4-yl)propanoic Acid

5. 0tpn86oqif

6. N-acetyl-beta-alanyl-l-histidine

7. N-acetyl Camosine

8. (2s)-2-{[3-(acetylamino)propanoyl]amino}-3-(1h-imidazol-5-yl)propanoic Acid

9. Can-c

10. Unii-0tpn86oqif

11. Canc

12. (2s)-2-(3-acetamidopropanoylamino)-3-(1h-imidazol-5-yl)propanoic Acid

13. L-histidine, N-acetyl-b-alanyl-

14. N-a-acetyl-n-b-alanyl-l-histidine

15. Einecs 260-123-2

16. N-(n-acetyl-beta-alanyl)-l-histidine

17. Cl 1700

18. Ac-beta-ala-his-oh

19. Acetyl Carnosine

20. Ace Cns

21. Schembl2513184

22. Acetyl Carnosine [inci]

23. Chembl4303521

24. Chebi:67249

25. Dtxsid30204897

26. N-acetylcarnosine [who-dd]

27. (3-acetamidopropanoyl)-l-histidine

28. Amy25381

29. Bcp19530

30. Zinc2525827

31. (s)-2-(3-acetamidopropanamido)-3-(1h-imidazol-4-yl)propanoicacid

32. Mfcd04039376

33. Akos016001331

34. Akos025402233

35. Ac-6754

36. As-15852

37. Nalpha-(n-acetyl-beta-alanyl)-l-histidine

38. Hy-133026

39. A8090

40. Cs-0109492

41. N-(n-acetyl-.beta.-alanyl)histidine

42. L-histidine, N-acetyl-.beta.-alanyl-

43. A-1080

44. 353a152

45. L-histidine, N-(n-acetyl-.beta.-alanyl)-

46. Q4673297

47. W-105525

48. Histidine, N-(n-acetyl-.beta.-alanyl)-, L-

49. (s)-2-(3-acetylamino-propionylamino)-3-(3h-imidazol-4-yl)-propionic Acid

50. (2s)-2-{[3-(acetylamino)propanoyl]amino}-3-(1h-imidazol-5-yl)propanoic Acid, Aldrichcpr

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₆N₄O₄
Molecular Weight	268.27 g/mol
XLogP3	-1.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	268.11715500 g/mol
Monoisotopic Mass	268.11715500 g/mol
Topological Polar Surface Area	124 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	348
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