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

• ChemBase ID: 181833
• Molecular Formular: C25H27NO6S
• Molecular Mass: 469.54998
• Monoisotopic Mass: 469.15590859
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)cc2)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO6S/c1-25(2,3)32-24(29)26-20(12-13-33-4)23(28)30-17-10-11-18-19(16-8-6-5-7-9-16)15-22(27)31-21(18)14-17/h5-11,14-15,20H,12-13H2,1-4H3,(H,26,29)/t20-/m0/s1
• InChIKey: CZIUJYUCDQBTSR-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237743
• PubChem CID: 16395298

CALCULATED PROPERTIES

• Acid pKa: 12.855927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6119795
• LogD (pH = 7.4): 4.611978
• Log P: 4.6119795
• Molar Refractivity: 136.049 cm^3
• Polarizability: 49.41782 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds