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

• ChemBase ID: 222723
• Molecular Formular: C20H26N4O4S
• Molecular Mass: 418.50984
• Monoisotopic Mass: 418.16747633
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CCSC)C(c2c(nc[nH]2)CC1)c1cc(OC)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1cccc(c1)OC)[nH]cn2
• InChI: InChI=1S/C20H26N4O4S/c1-27-14-6-4-5-13(11-14)18-17-15(21-12-22-17)7-9-24(18)20(26)23-16(8-10-29-3)19(25)28-2/h4-6,11-12,16,18H,7-10H2,1-3H3,(H,21,22)(H,23,26)/t16-,18?/m0/s1
• InChIKey: MELGKIISZCKDQQ-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}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[4-(3-methoxyphenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164278633
• PubChem CID: 42649071

CALCULATED PROPERTIES

• Acid pKa: 12.1153965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.797982
• LogD (pH = 7.4): 1.3535147
• Log P: 1.3735493
• Molar Refractivity: 111.1917 cm^3
• Polarizability: 43.14248 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds