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

• ChemBase ID: 223451
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(C)C)C(c2c(nc[nH]2)CC1)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1c1ccccc1)[nH]cn2
• InChI: InChI=1S/C19H24N4O3/c1-12(2)15(18(24)26-3)22-19(25)23-10-9-14-16(21-11-20-14)17(23)13-7-5-4-6-8-13/h4-8,11-12,15,17H,9-10H2,1-3H3,(H,20,21)(H,22,25)/t15-,17?/m0/s1
• InChIKey: NTCSKMNSHZGRHR-MYJWUSKBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279361
• PubChem CID: 49652237

CALCULATED PROPERTIES

• Acid pKa: 12.113604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1917131
• LogD (pH = 7.4): 1.7472522
• Log P: 1.7672875
• Molar Refractivity: 96.6354 cm^3
• Polarizability: 37.542046 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds