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

• ChemBase ID: 221590
• Molecular Formular: C21H28N4O5S
• Molecular Mass: 448.53582
• Monoisotopic Mass: 448.17804102
• SMILES: C1(N(C(=O)N[C@H](C(=O)OC)CCSC)CCc2c1[nH]cn2)c1c(c(OC)ccc1)OC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1cccc(c1OC)OC)[nH]cn2
• InChI: InChI=1S/C21H28N4O5S/c1-28-16-7-5-6-13(19(16)29-2)18-17-14(22-12-23-17)8-10-25(18)21(27)24-15(9-11-31-4)20(26)30-3/h5-7,12,15,18H,8-11H2,1-4H3,(H,22,23)(H,24,27)/t15-,18?/m0/s1
• InChIKey: SBXSDULAFLHQOV-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277500
• PubChem CID: 42648848

CALCULATED PROPERTIES

• Acid pKa: 12.112639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.64075094
• LogD (pH = 7.4): 1.1958799
• Log P: 1.2158781
• Molar Refractivity: 117.6549 cm^3
• Polarizability: 45.684345 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