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

• ChemBase ID: 197474
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H27NO7/c1-14-20(31-23(28)15(2)26-24(29)33-25(3,4)5)12-11-18-19(13-21(27)32-22(14)18)16-7-9-17(30-6)10-8-16/h7-13,15H,1-6H3,(H,26,29)/t15-/m0/s1
• InChIKey: WUQRLUHFGSNDCI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253384
• PubChem CID: 1751165

CALCULATED PROPERTIES

• Acid pKa: 12.85256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.316301
• LogD (pH = 7.4): 4.3163
• Log P: 4.316301
• Molar Refractivity: 130.4647 cm^3
• Polarizability: 46.97632 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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