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

• ChemBase ID: 197426
• Molecular Formular: C24H24ClNO6S
• Molecular Mass: 489.96846
• Monoisotopic Mass: 489.10128617
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)Cl
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)CC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H24ClNO6S/c1-3-16-11-22(27)31-20-13-21(18(25)12-17(16)20)32-23(28)19(9-10-33-2)26-24(29)30-14-15-7-5-4-6-8-15/h4-8,11-13,19H,3,9-10,14H2,1-2H3,(H,26,29)/t19-/m0/s1
• InChIKey: TUSKKKKZJCXQQV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 6-chloro-4-ethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164253336
• PubChem CID: 1751078

CALCULATED PROPERTIES

• Acid pKa: 12.325959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1973023
• LogD (pH = 7.4): 5.1972976
• Log P: 5.1973023
• Molar Refractivity: 126.9911 cm^3
• Polarizability: 49.505054 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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