methyl (2S)-4-(methylsulfanyl)-2-{[6-(propan-2-yl)-2-(pyridin-3-yl)quinolin-4-yl]formamido}butanoate

• ChemBase ID: 222435
• Molecular Formular: C24H27N3O3S
• Molecular Mass: 437.55448
• Monoisotopic Mass: 437.17731274
• SMILES: c1(C(=O)N[C@H](C(=O)OC)CCSC)c2c(nc(c1)c1cnccc1)ccc(c2)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1cc(nc2c1cc(cc2)C(C)C)c1cccnc1
• InChI: InChI=1S/C24H27N3O3S/c1-15(2)16-7-8-20-18(12-16)19(13-22(26-20)17-6-5-10-25-14-17)23(28)27-21(9-11-31-4)24(29)30-3/h5-8,10,12-15,21H,9,11H2,1-4H3,(H,27,28)/t21-/m0/s1
• InChIKey: USSLIMYNGXPVOR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-{[6-(propan-2-yl)-2-(pyridin-3-yl)quinolin-4-yl]formamido}butanoate
• IUPAC Traditional name: methyl (2S)-2-{[6-isopropyl-2-(pyridin-3-yl)quinolin-4-yl]formamido}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164278345
• PubChem CID: 39378090

CALCULATED PROPERTIES

• Acid pKa: 15.347596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0860977
• LogD (pH = 7.4): 4.109392
• Log P: 4.1096992
• Molar Refractivity: 123.1888 cm^3
• Polarizability: 50.17421 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds