DSSTox_CID_28885

Synopsis, Chemistry

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Also known as: 4-carbamoyl-2-acetamidobutanoic acid, N(2)-acetylglutamine, 5817-09-4, N(sup2)-acetyl-l-glutamine, Chebi:73685, L-glutamine, n2-acetyl-

Molecular Formula

C₇H₁₂N₂O₄

Molecular Weight

188.18 g/mol

InChI Key

KSMRODHGGIIXDV-UHFFFAOYSA-N

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

1 2D Structure

DSSTox_CID_28885

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-acetamido-5-amino-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)

2.1.3 InChI Key

KSMRODHGGIIXDV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC(CCC(=O)N)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4-carbamoyl-2-acetamidobutanoic Acid

2. N(2)-acetylglutamine

3. 5817-09-4

4. N(sup2)-acetyl-l-glutamine

5. Chebi:73685

6. L-glutamine, N2-acetyl-

7. Ncgc00183120-01

8. Alpha-n-acetyl-l-glutamine;n2-acetylglutamine

9. Alpha-n-acetyl-l-glutamine

10. Dsstox_cid_28885

11. Dsstox_rid_83153

12. Dsstox_gsid_48959

13. Glutamine, N2-acetyl-, L- (8ci)

14. Glutamine, N-acetyl-

15. Cas-2490-97-3

16. Aceglutamidum [inn-latin]

17. Aceglutamida [inn-spanish]

18. Mfcd00038159

19. Nsc-186896

20. 2-acetamido-5-amino-5-oxopentanoic Acid

21. Bmse000145

22. Bmse001000

23. Schembl287577

24. Alpha-n-acetyl-glutamine

25. Chembl3184604

26. 4-carbamoyl-2-acetamidobutanoicacid

27. Tox21_113393

28. Nsc186896

29. Akos000159972

30. Akos016605458

31. Tox21_113393_1

32. Ncgc00344533-01

33. Sy057113

34. Db-046574

35. Ft-0629740

36. Ft-0629834

37. 2-(acetylamino)-5-amino-5-oxopentanoic Acid

38. En300-65857

39. Q-100009

40. Q4673064

41. Z85900147

42. 10b6e98f-2cb8-4d96-80d6-1cdc5541d3b2

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₂N₂O₄
Molecular Weight	188.18 g/mol
XLogP3	-1.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	188.07970687 g/mol
Monoisotopic Mass	188.07970687 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	227
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1