3,4,8-trimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 198390
• Molecular Formular: C25H27NO6S
• Molecular Mass: 469.54998
• Monoisotopic Mass: 469.15590859
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27NO6S/c1-15-16(2)23(27)32-22-17(3)21(11-10-19(15)22)31-24(28)20(12-13-33-4)26-25(29)30-14-18-8-6-5-7-9-18/h5-11,20H,12-14H2,1-4H3,(H,26,29)/t20-/m0/s1
• InChIKey: KRXHBYRCCXXQBN-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164254300
• PubChem CID: 1802217

CALCULATED PROPERTIES

• Acid pKa: 12.979636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0576606
• LogD (pH = 7.4): 5.0576596
• Log P: 5.0576606
• Molar Refractivity: 126.9836 cm^3
• Polarizability: 49.34883 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