methyl 3-({[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]carbamoyl}formamido)propanoate

• ChemBase ID: 223578
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCC(=O)OC)cc2)n(ccn1)C
• Canonical SMILES: COC(=O)CCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H18N4O5/c1-21-10-9-18-15(21)14(23)11-3-5-12(6-4-11)20-17(25)16(24)19-8-7-13(22)26-2/h3-6,9-10H,7-8H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: VAASNAJHVWITHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]carbamoyl}formamido)propanoate
• IUPAC Traditional name: methyl 3-({[4-(1-methylimidazole-2-carbonyl)phenyl]carbamoyl}formamido)propanoate

Database IDs

• PubChem SID: 164279488
• PubChem CID: 49652334

CALCULATED PROPERTIES

• Acid pKa: 10.850486
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37431675
• LogD (pH = 7.4): 0.38992745
• Log P: 0.39027786
• Molar Refractivity: 92.8921 cm^3
• Polarizability: 34.883667 Å^3
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds