3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 196432
• Molecular Formular: C25H27NO6S
• Molecular Mass: 469.54998
• Monoisotopic Mass: 469.15590859
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27NO6S/c1-15-12-20-22(16(2)17(3)23(27)31-20)21(13-15)32-24(28)19(10-11-33-4)26-25(29)30-14-18-8-6-5-7-9-18/h5-9,12-13,19H,10-11,14H2,1-4H3,(H,26,29)/t19-/m0/s1
• InChIKey: FHLREQGZSGITAL-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164252342
• PubChem CID: 1800858

CALCULATED PROPERTIES

• Acid pKa: 13.081211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0576606
• LogD (pH = 7.4): 5.05766
• Log P: 5.0576606
• Molar Refractivity: 126.9836 cm^3
• Polarizability: 49.3489 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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