2-(2-{[2-(4-methoxyphenyl)quinolin-4-yl]formamido}acetamido)acetic acid

• ChemBase ID: 225469
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)OC)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H19N3O5/c1-29-14-8-6-13(7-9-14)18-10-16(15-4-2-3-5-17(15)24-18)21(28)23-11-19(25)22-12-20(26)27/h2-10H,11-12H2,1H3,(H,22,25)(H,23,28)(H,26,27)
• InChIKey: AXKZMAGYJMYKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(4-methoxyphenyl)quinolin-4-yl]formamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{[2-(4-methoxyphenyl)quinolin-4-yl]formamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164281379
• PubChem CID: 56763666

CALCULATED PROPERTIES

• Acid pKa: 3.706579
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.3625182
• LogD (pH = 7.4): -1.8590245
• Log P: 1.2917964
• Molar Refractivity: 104.0699 cm^3
• Polarizability: 42.324173 Å^3
• Polar Surface Area: 117.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds