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

• ChemBase ID: 226281
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc(=O)n(c2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-23-18-11-7-6-10-15(18)16(13-19(23)24)20(25)22-17(21(26)27-2)12-14-8-4-3-5-9-14/h3-11,13,17H,12H2,1-2H3,(H,22,25)/t17-/m0/s1
• InChIKey: RIPBNQYPSRYAMO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282191
• PubChem CID: 71692236

CALCULATED PROPERTIES

• Acid pKa: 12.291827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2179933
• LogD (pH = 7.4): 2.217992
• Log P: 2.217997
• Molar Refractivity: 101.0798 cm^3
• Polarizability: 38.764175 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds