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

• ChemBase ID: 196940
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c(cc2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C30H29NO6/c1-19-25(16-15-22-23(18-26(32)36-27(19)22)21-13-9-6-10-14-21)35-28(33)24(17-20-11-7-5-8-12-20)31-29(34)37-30(2,3)4/h5-16,18,24H,17H2,1-4H3,(H,31,34)/t24-/m0/s1
• InChIKey: FVRZWXFXWKWJIQ-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164252850
• PubChem CID: 1749961

CALCULATED PROPERTIES

• Acid pKa: 12.960389
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1302986
• LogD (pH = 7.4): 6.1302977
• Log P: 6.1302986
• Molar Refractivity: 148.6205 cm^3
• Polarizability: 54.019733 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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