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

• ChemBase ID: 225939
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc(=O)n(c2c1cccc2)C)CC(C)C
• InChI: InChI=1S/C18H22N2O4/c1-11(2)9-14(18(23)24-4)19-17(22)13-10-16(21)20(3)15-8-6-5-7-12(13)15/h5-8,10-11,14H,9H2,1-4H3,(H,19,22)/t14-/m0/s1
• InChIKey: WTGIJYGXNOZQDR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281849
• PubChem CID: 71691938

CALCULATED PROPERTIES

• Acid pKa: 12.40258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8157734
• LogD (pH = 7.4): 1.815777
• Log P: 1.8157809
• Molar Refractivity: 90.1344 cm^3
• Polarizability: 34.708866 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