2-[carbamimidoyl(methyl)amino]acetate

C4H8N3O2- — CID 20606309

IUPAC2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)[O-]
InChIInChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/p-1
InChIKeyCVSVTCORWBXHQV-UHFFFAOYSA-M
MW130.13 g/mol
LogP-2.44
Rot. Bonds2

About 2-[carbamimidoyl(methyl)amino]acetate

2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 20606309) has the molecular formula C4H8N3O2- and a molecular weight of 130.13 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]acetate
PubChem CID20606309
Molecular FormulaC4H8N3O2-
Molecular Weight130.13 g/mol
Exact Mass130.06
IUPAC Name2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)[O-]
InChIInChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/p-1
InChIKeyCVSVTCORWBXHQV-UHFFFAOYSA-M
XLogP-2.44
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.13
LogP ≤ 5-2.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Creatine
CID 586
Creatine Monohydrate
CID 80116
N-(Aminoiminomethyl)-N-methylglycine ethyl ester
CID 10197817
2-(Carbamimidoyl(methyl)amino)acetic acid;hydrochloride
CID 134732
Creatine ethyl ester HCl
CID 25114309
Glycine, N-(aminoiminomethyl)-N-(methyl-d3)-, hydrate (1:1)
CID 16213871
Magnesium creatine
CID 9817296
N-Ethylguanidinoacetate
CID 188988
Creatine D3
CID 12205340
N-(~13~C)Carbamimidoyl-N-methylglycine--water (1/1)
CID 16217246
Creatine formate
CID 10285829
essigsaure Creatin
CID 10307919

Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]acetate (CID 20606309) is 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)[O-].
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is CVSVTCORWBXHQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/p-1.
What are the key properties of 2-[carbamimidoyl(methyl)amino]acetate?
2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 130.13 g/mol, XLogP of -2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 20606309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).