4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 196050
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6S/c1-15-11-19-22(16(2)13-21(26)30-19)20(12-15)31-23(27)18(9-10-32-3)25-24(28)29-14-17-7-5-4-6-8-17/h4-8,11-13,18H,9-10,14H2,1-3H3,(H,25,28)/t18-/m0/s1
• InChIKey: XJVKXCVFHYEUSO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164251960
• PubChem CID: 1799950

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.6621103
• LogD (pH = 7.4): 4.6621094
• Log P: 4.6621103
• Molar Refractivity: 122.6265 cm^3
• Polarizability: 47.51191 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 13.037385
• H Acceptors: 3

PROPERTIES

Product Information

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