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

• ChemBase ID: 197493
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6S/c1-15-12-21(25)30-20-13-17(8-9-18(15)20)29-22(26)19(10-11-31-2)24-23(27)28-14-16-6-4-3-5-7-16/h3-9,12-13,19H,10-11,14H2,1-2H3,(H,24,27)/t19-/m0/s1
• InChIKey: IFDCOPCUEPYTRF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253403
• PubChem CID: 1751207

CALCULATED PROPERTIES

• Acid pKa: 12.960239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.148689
• LogD (pH = 7.4): 4.148688
• Log P: 4.148689
• Molar Refractivity: 117.5853 cm^3
• Polarizability: 45.74845 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