1,4-dimethyl (2S)-2-{[4-(3-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}butanedioate

• ChemBase ID: 222272
• Molecular Formular: C20H24N4O6
• Molecular Mass: 416.42776
• Monoisotopic Mass: 416.16958451
• SMILES: N1(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)C(c2c(nc[nH]2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)C[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1cccc(c1)OC)[nH]cn2
• InChI: InChI=1S/C20H24N4O6/c1-28-13-6-4-5-12(9-13)18-17-14(21-11-22-17)7-8-24(18)20(27)23-15(19(26)30-3)10-16(25)29-2/h4-6,9,11,15,18H,7-8,10H2,1-3H3,(H,21,22)(H,23,27)/t15-,18?/m0/s1
• InChIKey: MPASQHPENOUAEA-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (2S)-2-{[4-(3-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}butanedioate
• IUPAC Traditional name: 1,4-dimethyl (2S)-2-[4-(3-methoxyphenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]butanedioate

Database IDs

• PubChem SID: 164278182
• PubChem CID: 42648985

CALCULATED PROPERTIES

• Acid pKa: 12.095439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.34936428
• LogD (pH = 7.4): 0.20616809
• Log P: 0.22620316
• Molar Refractivity: 104.9075 cm^3
• Polarizability: 40.924614 Å^3
• Polar Surface Area: 122.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds