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

• ChemBase ID: 212236
• Molecular Formular: C22H22N2O5S
• Molecular Mass: 426.48548
• Monoisotopic Mass: 426.12494281
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)N[C@H](C(=O)OC)CCSC)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Nc1cccc(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H22N2O5S/c1-28-21(26)18(10-11-30-2)24-22(27)23-16-8-5-7-14(12-16)17-13-15-6-3-4-9-19(15)29-20(17)25/h3-9,12-13,18H,10-11H2,1-2H3,(H2,23,24,27)/t18-/m0/s1
• InChIKey: PBOITYMDSFAHQS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268146
• PubChem CID: 16404334

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.4233582
• LogD (pH = 7.4): 3.4233577
• Log P: 3.4233582
• Molar Refractivity: 116.8734 cm^3
• Polarizability: 44.421497 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.296321
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds