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

• ChemBase ID: 222892
• Molecular Formular: C20H26N4O5
• Molecular Mass: 402.44424
• Monoisotopic Mass: 402.19031995
• SMILES: C1(N(C(=O)N[C@H](C(=O)O)C(C)C)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C1N(CCc2c1[nH]cn2)C(=O)N[C@H](C(=O)O)C(C)C)OC
• InChI: InChI=1S/C20H26N4O5/c1-11(2)16(19(25)26)23-20(27)24-8-7-14-17(22-10-21-14)18(24)13-9-12(28-3)5-6-15(13)29-4/h5-6,9-11,16,18H,7-8H2,1-4H3,(H,21,22)(H,23,27)(H,25,26)/t16-,18?/m0/s1
• InChIKey: PFJIICOIIFTXSU-ATNAJCNCSA-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-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[4-(2,5-dimethoxyphenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164278802
• PubChem CID: 45490550

CALCULATED PROPERTIES

• Acid pKa: 3.294733
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.059046805
• LogD (pH = 7.4): -1.2299004
• Log P: 0.0064696753
• Molar Refractivity: 104.7927 cm^3
• Polarizability: 40.54056 Å^3
• Polar Surface Area: 116.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds