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

• ChemBase ID: 221600
• Molecular Formular: C21H28N4O5S
• Molecular Mass: 448.53582
• Monoisotopic Mass: 448.17804102
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CCSC)C(c2c(nc[nH]2)CC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1cc(OC)cc(c1)OC)[nH]cn2
• InChI: InChI=1S/C21H28N4O5S/c1-28-14-9-13(10-15(11-14)29-2)19-18-16(22-12-23-18)5-7-25(19)21(27)24-17(6-8-31-4)20(26)30-3/h9-12,17,19H,5-8H2,1-4H3,(H,22,23)(H,24,27)/t17-,19?/m0/s1
• InChIKey: OQFYXPCQAZEJIS-KKFHFHRHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277510
• PubChem CID: 42648850

CALCULATED PROPERTIES

• Acid pKa: 12.114694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6403176
• LogD (pH = 7.4): 1.1958439
• Log P: 1.2158781
• Molar Refractivity: 117.6549 cm^3
• Polarizability: 45.682648 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds