2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid

C7H13N3O4 — CID 61157104

IUPAC2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(N)CC(N)=O
InChIInChI=1S/C7H13N3O4/c1-10(3-6(12)13)7(14)4(8)2-5(9)11/h4H,2-3,8H2,1H3,(H2,9,11)(H,12,13)
InChIKeyOCHOAHFYEFWKHV-UHFFFAOYSA-N
MW203.20 g/mol
LogP-2.27
Rot. Bonds5

About 2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid

2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid (PubChem CID 61157104) has the molecular formula C7H13N3O4 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid
PubChem CID61157104
Molecular FormulaC7H13N3O4
Molecular Weight203.20 g/mol
Exact Mass203.09
IUPAC Name2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(N)CC(N)=O
InChIInChI=1S/C7H13N3O4/c1-10(3-6(12)13)7(14)4(8)2-5(9)11/h4H,2-3,8H2,1H3,(H2,9,11)(H,12,13)
InChIKeyOCHOAHFYEFWKHV-UHFFFAOYSA-N
XLogP-2.27
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-(ethylamino)-2-oxoethyl]-N-methylbutanediamide
CID 60963300
2-amino-N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-N-methylbutanediamide
CID 60962649
2-amino-N-(cyclobutylmethyl)-N-methylbutanediamide
CID 62861520
2-[[(2R)-2-aminopropanoyl]-methylamino]acetic acid;hydrochloride
CID 88764935
3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid
CID 64895138
2-amino-N-(2-amino-2-oxoethyl)-N-methylbutanamide
CID 43649583
(2S)-2-amino-N-(2-amino-2-oxoethyl)-N-methylbutanamide
CID 79025132
2-amino-N-(2-cyanoethyl)-N-methylbutanediamide
CID 60848278
(2S)-2-amino-N-(2-amino-2-oxoethyl)-N,4-dimethylpentanamide
CID 61154178
3-amino-4-[methyl(2-methylpropyl)amino]-4-oxobutanoic acid
CID 64895078
2-[(2,2-dichloroacetyl)-methylamino]acetic acid
CID 21402665
2-[3-aminobutanoyl(methyl)amino]acetic acid
CID 61159500

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid?
The IUPAC name of 2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid (CID 61157104) is 2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid is CN(CC(=O)O)C(=O)C(N)CC(N)=O.
What is the InChIKey of 2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid?
The InChIKey is OCHOAHFYEFWKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4/c1-10(3-6(12)13)7(14)4(8)2-5(9)11/h4H,2-3,8H2,1H3,(H2,9,11)(H,12,13).
What are the key properties of 2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid?
2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid has a molecular weight of 203.20 g/mol, XLogP of -2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid is sourced from PubChem (CID 61157104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).