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

• ChemBase ID: 223285
• Molecular Formular: C20H17N3O4
• Molecular Mass: 363.36668
• Monoisotopic Mass: 363.12190604
• SMILES: c1(cc(nc2c1cccc2)c1ccccc1)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H17N3O4/c24-18(21-12-19(25)26)11-22-20(27)15-10-17(13-6-2-1-3-7-13)23-16-9-5-4-8-14(15)16/h1-10H,11-12H2,(H,21,24)(H,22,27)(H,25,26)
• InChIKey: CUZUEARWWRHNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279195
• PubChem CID: 49652112

CALCULATED PROPERTIES

• Acid pKa: 3.7000053
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.20639731
• LogD (pH = 7.4): -1.7020147
• Log P: 1.4648662
• Molar Refractivity: 97.6067 cm^3
• Polarizability: 39.810257 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds