8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 197239
• Molecular Formular: C29H29NO7
• Molecular Mass: 503.54306
• Monoisotopic Mass: 503.19440227
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H29NO7/c1-17-24(14-13-21-20-12-11-19(34-5)16-22(20)26(31)36-25(17)21)35-27(32)23(15-18-9-7-6-8-10-18)30-28(33)37-29(2,3)4/h6-14,16,23H,15H2,1-5H3,(H,30,33)/t23-/m0/s1
• InChIKey: DSZKYENRUIUNGK-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164253149
• PubChem CID: 1750694

CALCULATED PROPERTIES

• Log P: 5.6813965
• Molar Refractivity: 136.9215 cm^3
• Polarizability: 54.35914 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 12.96841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6813965
• LogD (pH = 7.4): 5.6813955

PROPERTIES

Product Information

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