methyl (2S)-4-(methylsulfanyl)-2-({[4-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)butanoate

• ChemBase ID: 213245
• Molecular Formular: C22H22N2O5S
• Molecular Mass: 426.48548
• Monoisotopic Mass: 426.12494281
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(NC(=O)N[C@H](C(=O)OC)CCSC)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Nc1ccc(cc1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H22N2O5S/c1-28-21(26)18(11-12-30-2)24-22(27)23-16-9-7-14(8-10-16)17-13-15-5-3-4-6-19(15)29-20(17)25/h3-10,13,18H,11-12H2,1-2H3,(H2,23,24,27)/t18-/m0/s1
• InChIKey: VPCQQVRJUAYGSX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-({[4-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-({[4-(2-oxochromen-3-yl)phenyl]carbamoyl}amino)butanoate

Database IDs

• PubChem SID: 164269155
• PubChem CID: 16404946

CALCULATED PROPERTIES

• Acid pKa: 13.144945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4233582
• LogD (pH = 7.4): 3.4233575
• Log P: 3.4233582
• Molar Refractivity: 116.8734 cm^3
• Polarizability: 44.421307 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds