4-(2-carbamimidoylanilino)-4-oxobutanoic acid

C11H13N3O3 — CID 54028141

IUPAC4-(2-carbamimidoylanilino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccccc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H13N3O3/c12-11(13)7-3-1-2-4-8(7)14-9(15)5-6-10(16)17/h1-4H,5-6H2,(H3,12,13)(H,14,15)(H,16,17)
InChIKeyLDRDDPWGPWKWQV-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.77
Rot. Bonds5

About 4-(2-carbamimidoylanilino)-4-oxobutanoic acid

4-(2-carbamimidoylanilino)-4-oxobutanoic acid (PubChem CID 54028141) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(2-carbamimidoylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-carbamimidoylanilino)-4-oxobutanoic acid
PubChem CID54028141
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-(2-carbamimidoylanilino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccccc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H13N3O3/c12-11(13)7-3-1-2-4-8(7)14-9(15)5-6-10(16)17/h1-4H,5-6H2,(H3,12,13)(H,14,15)(H,16,17)
InChIKeyLDRDDPWGPWKWQV-UHFFFAOYSA-N
XLogP0.77
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.77
H-Bond Donors ≤ 54
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

3-(2-carbamimidoylphenyl)-1,1-dimethylurea
CID 79153438
2-(3-aminopropanoylamino)benzamide
CID 22692052
4-(2-carbamimidoylphenyl)butanoic acid
CID 140979428
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789
4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
2-(benzylamino)benzenecarboximidamide
CID 82253277
4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]butanoic acid
CID 4932263
4-oxo-4-(2-sulfamoylanilino)butanoic acid
CID 61129519
4-[2-[(2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid
CID 851954
4-[(2-carbamimidoylanilino)methyl]benzoic acid
CID 82253624
4-[2-(butylcarbamoyl)anilino]-4-oxobutanoic acid
CID 17149330
2-(4-aminopentanoylamino)benzamide;hydrochloride
CID 120558709

Frequently Asked Questions

What is the IUPAC name of 4-(2-carbamimidoylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-carbamimidoylanilino)-4-oxobutanoic acid (CID 54028141) is 4-(2-carbamimidoylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-carbamimidoylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-carbamimidoylanilino)-4-oxobutanoic acid is [H]/N=C(\N)c1ccccc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-carbamimidoylanilino)-4-oxobutanoic acid?
The InChIKey is LDRDDPWGPWKWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c12-11(13)7-3-1-2-4-8(7)14-9(15)5-6-10(16)17/h1-4H,5-6H2,(H3,12,13)(H,14,15)(H,16,17).
What are the key properties of 4-(2-carbamimidoylanilino)-4-oxobutanoic acid?
4-(2-carbamimidoylanilino)-4-oxobutanoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamimidoylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 54028141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).