(2S)-2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 223260
• Molecular Formular: C23H22N4O5
• Molecular Mass: 434.44458
• Monoisotopic Mass: 434.15901982
• SMILES: N1(C(=O)N[C@H](C(=O)O)Cc2ccccc2)C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2)Cc1ccccc1
• InChI: InChI=1S/C23H22N4O5/c28-22(29)17(10-14-4-2-1-3-5-14)26-23(30)27-9-8-16-20(25-12-24-16)21(27)15-6-7-18-19(11-15)32-13-31-18/h1-7,11-12,17,21H,8-10,13H2,(H,24,25)(H,26,30)(H,28,29)/t17-,21?/m0/s1
• InChIKey: ZMBCYVCMEXUSQR-PBVYKCSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164279170
• PubChem CID: 49652094

CALCULATED PROPERTIES

• Acid pKa: 3.4595199
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6548572
• LogD (pH = 7.4): -0.51669335
• Log P: 0.7217229
• Molar Refractivity: 113.2566 cm^3
• Polarizability: 43.85866 Å^3
• Polar Surface Area: 116.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds