methyl (2S)-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]-3-phenylpropanoate

• ChemBase ID: 221619
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: c1(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc(=O)[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C20H18N2O4/c1-26-20(25)17(11-13-7-3-2-4-8-13)22-19(24)15-12-18(23)21-16-10-6-5-9-14(15)16/h2-10,12,17H,11H2,1H3,(H,21,23)(H,22,24)/t17-/m0/s1
• InChIKey: PWBLWVLXMGIXNP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-[(2-oxo-1H-quinolin-4-yl)formamido]-3-phenylpropanoate

Database IDs

• PubChem SID: 164277529
• PubChem CID: 2410319

CALCULATED PROPERTIES

• Acid pKa: 12.214284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3539274
• LogD (pH = 7.4): 2.353925
• Log P: 2.353931
• Molar Refractivity: 97.9639 cm^3
• Polarizability: 36.92593 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds