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

• ChemBase ID: 226339
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc(=O)n(c2c1cccc2)C)C
• InChI: InChI=1S/C15H16N2O4/c1-9(15(20)21-3)16-14(19)11-8-13(18)17(2)12-7-5-4-6-10(11)12/h4-9H,1-3H3,(H,16,19)/t9-/m0/s1
• InChIKey: BZQTZALFOMHYDH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282249
• PubChem CID: 71692284

CALCULATED PROPERTIES

• Acid pKa: 12.270616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5616668
• LogD (pH = 7.4): 0.5616654
• Log P: 0.56167066
• Molar Refractivity: 76.4608 cm^3
• Polarizability: 29.204596 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds