4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 196687
• Molecular Formular: C31H31NO7
• Molecular Mass: 529.58034
• Monoisotopic Mass: 529.21005234
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H31NO7/c1-19-26(16-15-23-24(18-27(33)38-28(19)23)21-11-13-22(36-5)14-12-21)37-29(34)25(17-20-9-7-6-8-10-20)32-30(35)39-31(2,3)4/h6-16,18,25H,17H2,1-5H3,(H,32,35)/t25-/m0/s1
• InChIKey: SZRDRQLVPFIQKA-VWLOTQADSA-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}-3-phenylpropanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164252597
• PubChem CID: 1749400

CALCULATED PROPERTIES

• Acid pKa: 12.953791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.9726276
• LogD (pH = 7.4): 5.972626
• Log P: 5.9726276
• Molar Refractivity: 155.0837 cm^3
• Polarizability: 56.542816 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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