CAS 55965-97-4

1 2D Structure

CAS 55965-97-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoic acid

2.1.2 InChI

InChI=1S/C4H9N3O2.C3H4O3/c1-7(4(5)6)2-3(8)9;1-2(4)3(5)6/h2H2,1H3,(H3,5,6)(H,8,9);1H3,(H,5,6)

2.1.3 InChI Key

DLNGCCQFGNSBOP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C(=O)O.CN(CC(=O)O)C(=N)N

2.2 Other Identifiers

2.2.1 UNII

DPM6MX7AJD

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 55965-97-4

2. 208535-04-0

3. Dpm6mx7ajd

4. 2-[carbamimidoyl(methyl)amino]acetic Acid;2-oxopropanoic Acid

5. Propanoic Acid, 2-oxo-, Compd. With N-(aminoiminomethyl)-n-methylglycine (1:1)

6. Unii-dpm6mx7ajd

7. Schembl449031

8. Dtxsid001335002

9. Akos016009811

10. As-56931

11. N-amidino-n-methylglycine-2-oxopropionate

12. Db-052825

13. Ft-0640352

14. Ec 429-120-5

15. 965c974

16. A870052

17. 2-(n-methylcarbamimidamido)acetic Acid; 2-oxopropanoic Acid

18. Glycine, N-(aminoiminomethyl)-n-methyl-, Mono(2-oxopropanoate)

19. 2-(1-methylguanidino)acetic Acid Compound With 2-oxopropanoic Acid (1:1)

20. Glycine, N-(aminoiminomethyl)-n-methyl-, 2-oxopropanoate (1:1)

21. 2-oxo-propanoic Acid Pyruvate-creatine Mixt; N-(aminoiminomethyl)-n-methyl-glycine Mixt. With 2-oxopropanoic Acid

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃N₃O₅
Molecular Weight	219.20 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	219.08552052 g/mol
Monoisotopic Mass	219.08552052 g/mol
Topological Polar Surface Area	145 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	218
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	2

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