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

• ChemBase ID: 222593
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H21N3O3S/c1-27-21(26)18(9-12-28-2)24-20(25)16-13-19(14-7-10-22-11-8-14)23-17-6-4-3-5-15(16)17/h3-8,10-11,13,18H,9,12H2,1-2H3,(H,24,25)/t18-/m0/s1
• InChIKey: AHMZUBIPRZFORR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278503
• PubChem CID: 39378276

CALCULATED PROPERTIES

• Acid pKa: 15.282027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8461335
• LogD (pH = 7.4): 2.8644502
• Log P: 2.86469
• Molar Refractivity: 108.998 cm^3
• Polarizability: 44.71922 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds