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

• ChemBase ID: 223663
• Molecular Formular: C24H26N4O5
• Molecular Mass: 450.48704
• Monoisotopic Mass: 450.19031995
• SMILES: C1(N(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N(CCc2c1[nH]cn2)C(=O)N[C@H](C(=O)O)Cc1ccccc1)OC
• InChI: InChI=1S/C24H26N4O5/c1-32-16-8-9-20(33-2)17(13-16)22-21-18(25-14-26-21)10-11-28(22)24(31)27-19(23(29)30)12-15-6-4-3-5-7-15/h3-9,13-14,19,22H,10-12H2,1-2H3,(H,25,26)(H,27,31)(H,29,30)/t19-,22?/m0/s1
• InChIKey: GFOMKWSOKCPWQB-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279573
• PubChem CID: 49652398

CALCULATED PROPERTIES

• Acid pKa: 3.3532815
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7117902
• LogD (pH = 7.4): -0.45945832
• Log P: 0.7777758
• Molar Refractivity: 120.4161 cm^3
• Polarizability: 46.41179 Å^3
• Polar Surface Area: 116.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds