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

• ChemBase ID: 197576
• Molecular Formular: C26H29NO6S
• Molecular Mass: 483.57656
• Monoisotopic Mass: 483.17155865
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO6S/c1-16-21(31-24(29)20(13-14-34-5)27-25(30)33-26(2,3)4)12-11-18-19(15-22(28)32-23(16)18)17-9-7-6-8-10-17/h6-12,15,20H,13-14H2,1-5H3,(H,27,30)/t20-/m0/s1
• InChIKey: IKSHOJIIMBTAKS-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253486
• PubChem CID: 1751334

CALCULATED PROPERTIES

• Acid pKa: 12.937881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1254005
• LogD (pH = 7.4): 5.1253996
• Log P: 5.1254005
• Molar Refractivity: 141.0902 cm^3
• Polarizability: 51.182133 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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