3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 195802
• Molecular Formular: C28H33NO6S
• Molecular Mass: 511.62972
• Monoisotopic Mass: 511.20285878
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H33NO6S/c1-17-14-22-24(18(2)20(25(30)33-22)16-19-10-8-7-9-11-19)23(15-17)34-26(31)21(12-13-36-6)29-27(32)35-28(3,4)5/h7-11,14-15,21H,12-13,16H2,1-6H3,(H,29,32)/t21-/m0/s1
• InChIKey: VLURTOGTUBQPIN-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164251712
• PubChem CID: 1799416

CALCULATED PROPERTIES

• Acid pKa: 13.067837
• 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: 54.867317 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