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

• ChemBase ID: 196741
• Molecular Formular: C23H30ClNO6S
• Molecular Mass: 484.0054
• Monoisotopic Mass: 483.14823637
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)Cl
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)CCCC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H30ClNO6S/c1-6-7-8-14-11-20(26)29-18-13-19(16(24)12-15(14)18)30-21(27)17(9-10-32-5)25-22(28)31-23(2,3)4/h11-13,17H,6-10H2,1-5H3,(H,25,28)/t17-/m0/s1
• InChIKey: VJMWNTCHLYTMJD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252651
• PubChem CID: 16398847

CALCULATED PROPERTIES

• Acid pKa: 12.327772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.415926
• LogD (pH = 7.4): 5.4159217
• Log P: 5.415926
• Molar Refractivity: 125.3861 cm^3
• Polarizability: 49.135883 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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