methyl (2S)-2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 221726
• Molecular Formular: C20H24N4O5S
• Molecular Mass: 432.49336
• Monoisotopic Mass: 432.14674089
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CCSC)C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2
• InChI: InChI=1S/C20H24N4O5S/c1-27-19(25)14(6-8-30-2)23-20(26)24-7-5-13-17(22-10-21-13)18(24)12-3-4-15-16(9-12)29-11-28-15/h3-4,9-10,14,18H,5-8,11H2,1-2H3,(H,21,22)(H,23,26)/t14-,18?/m0/s1
• InChIKey: SUBBBFBYXBEEFD-PIVQAISJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164277636
• PubChem CID: 42648882

CALCULATED PROPERTIES

• Acid pKa: 12.1136875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5788868
• LogD (pH = 7.4): 1.1344194
• Log P: 1.1544541
• Molar Refractivity: 110.4954 cm^3
• Polarizability: 43.13396 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds