AM001461

Synopsis, Chemistry

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Also known as: 99-16-1, Diureidoacetic acid, Acetic acid, bis[(aminocarbonyl)amino]-, 2,2-bis(carbamoylamino)acetic acid, Allantoicacid, Diureidoacetic acid

Molecular Formula

C₄H₈N₄O₄

Molecular Weight

176.13 g/mol

InChI Key

NUCLJNSWZCHRKL-UHFFFAOYSA-N

FDA UNII

02WGT7SHWJ

Allantoic acid is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

AM001461

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-bis(carbamoylamino)acetic acid

2.1.2 InChI

InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)

2.1.3 InChI Key

NUCLJNSWZCHRKL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(C(=O)O)(NC(=O)N)NC(=O)N

2.2 Other Identifiers

2.2.1 UNII

02WGT7SHWJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Allantoic Acid, Monosodium Salt

2. Diureidoacetic Acid

2.3.2 Depositor-Supplied Synonyms

1. 99-16-1

2. Diureidoacetic Acid

3. Acetic Acid, Bis[(aminocarbonyl)amino]-

4. 2,2-bis(carbamoylamino)acetic Acid

5. Allantoicacid

6. Diureidoacetic Acid

7. 2,2-diureidoacetic Acid

8. 02wgt7shwj

9. Bis((aminocarbonyl)amino)acetic Acid

10. Bis[(aminocarbonyl)amino]acetic Acid

11. 102185-22-8

12. Acetic Acid, Bis((aminocarbonyl)amino)-

13. Einecs 202-735-4

14. Allantoic Acid Free Acid

15. Unii-02wgt7shwj

16. Oprea1_555230

17. Bis(carbamoylamino)acetic Acid

18. Schembl483061

19. Dtxsid3059187

20. Chebi:30837

21. Zinc895265

22. Cs-d1349

23. Hy-b1514

24. Ccg-51209

25. Mfcd00007949

26. Akos015837554

27. Bis[(aminocarbonyl)amino]acetic Acid #

28. Bs-33442

29. Db-007241

30. Ft-0631519

31. Acetic Acid, 2,2-bis((aminocarbonyl)amino)-

32. C00499

33. D86397

34. Q1067123

35. Sr-01000640521-1

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₄H₈N₄O₄
Molecular Weight	176.13 g/mol
XLogP3	-2.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	176.05455475 g/mol
Monoisotopic Mass	176.05455475 g/mol
Topological Polar Surface Area	148 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	199
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1