methyl (2R)-2-{[2-(3-methoxyphenyl)quinolin-4-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 222100
• Molecular Formular: C23H24N2O4S
• Molecular Mass: 424.51266
• Monoisotopic Mass: 424.14567826
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cc(OC)ccc1)N[C@@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)c1cc(nc2c1cccc2)c1cccc(c1)OC
• InChI: InChI=1S/C23H24N2O4S/c1-28-16-8-6-7-15(13-16)21-14-18(17-9-4-5-10-19(17)24-21)22(26)25-20(11-12-30-3)23(27)29-2/h4-10,13-14,20H,11-12H2,1-3H3,(H,25,26)/t20-/m1/s1
• InChIKey: CYDGJYRQFLZAAM-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[2-(3-methoxyphenyl)quinolin-4-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2R)-2-{[2-(3-methoxyphenyl)quinolin-4-yl]formamido}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164278010
• PubChem CID: 39377650

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.9246893
• Log P: 3.9246912
• Molar Refractivity: 117.6181 cm^3
• Polarizability: 48.134445 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.2840395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9245284

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds