3-({1,3-dibenzyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid

• ChemBase ID: 239771
• Molecular Formular: C24H22N4O4
• Molecular Mass: 430.45588
• Monoisotopic Mass: 430.1641052
• SMILES: n1(c(=O)n(c2c1nc(NC(=O)CCC(=O)O)cc2)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(n1)n(Cc1ccccc1)c(=O)n2Cc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C24H22N4O4/c29-21(13-14-22(30)31)25-20-12-11-19-23(26-20)28(16-18-9-5-2-6-10-18)24(32)27(19)15-17-7-3-1-4-8-17/h1-12H,13-16H2,(H,30,31)(H,25,26,29)
• InChIKey: ZCYUXYDYUYVRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1,3-dibenzyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({1,3-dibenzyl-2-oxoimidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid
• Synonyms: 3-({1,3-dibenzyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid

Database IDs

• MDL Number: MFCD07364268
• PubChem SID: 164295681
• PubChem CID: 16460977

CALCULATED PROPERTIES

• Acid pKa: 3.3746068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6048692
• LogD (pH = 7.4): 0.30859822
• Log P: 3.7181702
• Molar Refractivity: 119.6782 cm^3
• Polarizability: 44.826065 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.434

Product Information

• Purity: 95%