2-amino-5-(carbamoylmethyl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide

• ChemBase ID: 280220
• Molecular Formular: C7H10N4O3
• Molecular Mass: 198.1793
• Monoisotopic Mass: 198.0752902
• SMILES: C1(=C(NC(C1=O)CC(=O)N)N)C(=O)N
• Canonical SMILES: NC(=O)CC1NC(=C(C1=O)C(=O)N)N
• InChI: InChI=1S/C7H10N4O3/c8-3(12)1-2-5(13)4(7(10)14)6(9)11-2/h2,11H,1,9H2,(H2,8,12)(H2,10,14)
• InChIKey: AVJHYHWIRQEYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(carbamoylmethyl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 2-amino-5-(carbamoylmethyl)-4-oxo-1,5-dihydropyrrole-3-carboxamide
• Synonyms: 2-amino-5-(2-amino-2-oxoethyl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide

Database IDs

• MDL Number: MFCD09702232
• PubChem SID: 180665751
• PubChem CID: 16228871

CALCULATED PROPERTIES

• Acid pKa: 3.6083834
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.603065
• LogD (pH = 7.4): -5.749362
• Log P: -2.8432353
• Molar Refractivity: 55.8772 cm^3
• Polarizability: 17.607262 Å^3
• Polar Surface Area: 141.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.613

Product Information

• Purity: 95%