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

• ChemBase ID: 221576
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C)C(c2c(nc[nH]2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccc(cc1)OC)[nH]cn2)C
• InChI: InChI=1S/C18H22N4O4/c1-11(17(23)26-3)21-18(24)22-9-8-14-15(20-10-19-14)16(22)12-4-6-13(25-2)7-5-12/h4-7,10-11,16H,8-9H2,1-3H3,(H,19,20)(H,21,24)/t11-,16?/m0/s1
• InChIKey: RQFDUHWQJFYRPF-CHPOKUKFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277486
• PubChem CID: 42648845

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14654677
• LogD (pH = 7.4): 0.70208573
• Log P: 0.722121
• Molar Refractivity: 94.103 cm^3
• Polarizability: 36.410324 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.1150055

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds