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

• ChemBase ID: 226134
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C17H20N2O4S/c1-19-14-7-5-4-6-11(14)12(10-15(19)20)16(21)18-13(8-9-24-3)17(22)23-2/h4-7,10,13H,8-9H2,1-3H3,(H,18,21)/t13-/m0/s1
• InChIKey: JFOAOAYFKZGYBL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282044
• PubChem CID: 71692107

CALCULATED PROPERTIES

• Acid pKa: 12.308292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2130916
• LogD (pH = 7.4): 1.2130942
• Log P: 1.213099
• Molar Refractivity: 93.5495 cm^3
• Polarizability: 35.937786 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds