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

• ChemBase ID: 223956
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: N1(C(=O)N[C@H](C(=O)O)Cc2ccccc2)C(c2c(nc[nH]2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1[nH]cn2)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O4/c1-31-17-9-7-16(8-10-17)21-20-18(24-14-25-20)11-12-27(21)23(30)26-19(22(28)29)13-15-5-3-2-4-6-15/h2-10,14,19,21H,11-13H2,1H3,(H,24,25)(H,26,30)(H,28,29)/t19-,21?/m0/s1
• InChIKey: GTERNVCETCJXAC-ZQRQZVKFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279866
• PubChem CID: 49652615

CALCULATED PROPERTIES

• Acid pKa: 3.6783042
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8867755
• LogD (pH = 7.4): -0.28712836
• Log P: 0.95620173
• Molar Refractivity: 113.9529 cm^3
• Polarizability: 43.876984 Å^3
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds