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

• ChemBase ID: 221646
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C)C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2)C
• InChI: InChI=1S/C18H20N4O5/c1-10(17(23)25-2)21-18(24)22-6-5-12-15(20-8-19-12)16(22)11-3-4-13-14(7-11)27-9-26-13/h3-4,7-8,10,16H,5-6,9H2,1-2H3,(H,19,20)(H,21,24)/t10-,16?/m0/s1
• InChIKey: VEENBCUNRMIKGF-VQVVDHBBSA-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}propanoate
• IUPAC Traditional name: methyl (2S)-2-[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]propanoate

Database IDs

• PubChem SID: 164277556
• PubChem CID: 42648862

CALCULATED PROPERTIES

• Acid pKa: 12.112635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07254157
• LogD (pH = 7.4): 0.48299098
• Log P: 0.50302577
• Molar Refractivity: 93.4067 cm^3
• Polarizability: 36.41107 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds