3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 197171
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)cc2)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6S/c1-15-16(2)22(26)31-21-13-18(9-10-19(15)21)30-23(27)20(11-12-32-3)25-24(28)29-14-17-7-5-4-6-8-17/h4-10,13,20H,11-12,14H2,1-3H3,(H,25,28)/t20-/m0/s1
• InChIKey: BAMVGNCNVWRTFG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 3,4-dimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164253081
• PubChem CID: 1750551

CALCULATED PROPERTIES

• Acid pKa: 12.903565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5442395
• LogD (pH = 7.4): 4.544238
• Log P: 4.5442395
• Molar Refractivity: 121.9424 cm^3
• Polarizability: 47.58496 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds