methyl (2S)-4-(methylsulfanyl)-2-{[2-(propan-2-yl)quinolin-4-yl]formamido}butanoate

• ChemBase ID: 222018
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: C(=O)(c1cc(nc2c1cccc2)C(C)C)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1cc(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-12(2)17-11-14(13-7-5-6-8-15(13)20-17)18(22)21-16(9-10-25-4)19(23)24-3/h5-8,11-12,16H,9-10H2,1-4H3,(H,21,22)/t16-/m0/s1
• InChIKey: RWDLMXBNVYIYGA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-{[2-(propan-2-yl)quinolin-4-yl]formamido}butanoate
• IUPAC Traditional name: methyl (2S)-2-[(2-isopropylquinolin-4-yl)formamido]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164277928
• PubChem CID: 39377554

CALCULATED PROPERTIES

• Acid pKa: 15.080307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.422298
• LogD (pH = 7.4): 3.4241555
• Log P: 3.424179
• Molar Refractivity: 100.1836 cm^3
• Polarizability: 40.09751 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds