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

• ChemBase ID: 221796
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: c1(C(=O)N[C@H](C(=O)OC)CCSC)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N2O4S/c1-22-16(21)13(7-8-23-2)18-15(20)11-9-14(19)17-12-6-4-3-5-10(11)12/h3-6,9,13H,7-8H2,1-2H3,(H,17,19)(H,18,20)/t13-/m0/s1
• InChIKey: XMBLADIKLYAXSU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277706
• PubChem CID: 29148279

CALCULATED PROPERTIES

• Acid pKa: 12.223611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3490255
• LogD (pH = 7.4): 1.349027
• Log P: 1.349033
• Molar Refractivity: 90.4336 cm^3
• Polarizability: 34.10385 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds