3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 195771
• Molecular Formular: C28H33NO6S
• Molecular Mass: 511.62972
• Monoisotopic Mass: 511.20285878
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)C)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H33NO6S/c1-17-20-12-13-23(33-26(31)22(14-15-36-6)29-27(32)35-28(3,4)5)18(2)24(20)34-25(30)21(17)16-19-10-8-7-9-11-19/h7-13,22H,14-16H2,1-6H3,(H,29,32)/t22-/m0/s1
• InChIKey: JUFBYGMLFDBDEH-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251681
• PubChem CID: 1799341

CALCULATED PROPERTIES

• Acid pKa: 13.015579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.96552
• LogD (pH = 7.4): 5.965519
• Log P: 5.96552
• Molar Refractivity: 140.8726 cm^3
• Polarizability: 54.867252 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