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

• ChemBase ID: 221672
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(C)C)C(c2c(nc[nH]2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1c1cccc(c1)OC)[nH]cn2
• InChI: InChI=1S/C20H26N4O4/c1-12(2)16(19(25)28-4)23-20(26)24-9-8-15-17(22-11-21-15)18(24)13-6-5-7-14(10-13)27-3/h5-7,10-12,16,18H,8-9H2,1-4H3,(H,21,22)(H,23,26)/t16-,18?/m0/s1
• InChIKey: FQDAFSCTEXDGAG-ATNAJCNCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277582
• PubChem CID: 42648867

CALCULATED PROPERTIES

• Acid pKa: 12.111933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0340488
• LogD (pH = 7.4): 1.5895815
• Log P: 1.6096163
• Molar Refractivity: 103.0986 cm^3
• Polarizability: 40.077488 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds