5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 185243
• Molecular Formular: C29H27NO7
• Molecular Mass: 501.52718
• Monoisotopic Mass: 501.17875221
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H27NO7/c1-29(2,3)37-28(34)30-21(14-18-10-6-4-7-11-18)27(33)35-20-15-22(31)26-23(32)17-24(36-25(26)16-20)19-12-8-5-9-13-19/h4-13,15-17,21,31H,14H2,1-3H3,(H,30,34)/t21-/m1/s1
• InChIKey: BJNLEXZEHFYGDD-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164241153
• PubChem CID: 5580327

CALCULATED PROPERTIES

• Acid pKa: 8.118977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.7131047
• LogD (pH = 7.4): 5.638912
• Log P: 5.714139
• Molar Refractivity: 137.4301 cm^3
• Polarizability: 52.855824 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds