4-butyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 196553
• Molecular Formular: C24H33NO6S
• Molecular Mass: 463.58692
• Monoisotopic Mass: 463.20285878
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2CCCC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H33NO6S/c1-7-8-9-16-14-20(26)30-21-15(2)19(11-10-17(16)21)29-22(27)18(12-13-32-6)25-23(28)31-24(3,4)5/h10-11,14,18H,7-9,12-13H2,1-6H3,(H,25,28)/t18-/m0/s1
• InChIKey: PNBUBSLSYIZZJZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 4-butyl-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164252463
• PubChem CID: 16398801

CALCULATED PROPERTIES

• Acid pKa: 13.016778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3253026
• LogD (pH = 7.4): 5.3253016
• Log P: 5.3253026
• Molar Refractivity: 125.6225 cm^3
• Polarizability: 48.974476 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