(2S)-2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 223736
• Molecular Formular: C23H24N2O5S
• Molecular Mass: 440.51206
• Monoisotopic Mass: 440.14059288
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H24N2O5S/c1-29-20-9-8-14(12-21(20)30-2)19-13-16(15-6-4-5-7-17(15)24-19)22(26)25-18(23(27)28)10-11-31-3/h4-9,12-13,18H,10-11H2,1-3H3,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: KCEXMQXOFIDLNK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164279646
• PubChem CID: 49652453

CALCULATED PROPERTIES

• Acid pKa: 3.7902808
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8912259
• LogD (pH = 7.4): 0.34596258
• Log P: 3.486364
• Molar Refractivity: 119.3122 cm^3
• Polarizability: 48.53931 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds