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

• ChemBase ID: 185205
• Molecular Formular: C32H25NO7
• Molecular Mass: 535.5434
• Monoisotopic Mass: 535.16310215
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)OCc1ccccc1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C32H25NO7/c34-26-17-24(18-29-30(26)27(35)19-28(40-29)23-14-8-3-9-15-23)39-31(36)25(16-21-10-4-1-5-11-21)33-32(37)38-20-22-12-6-2-7-13-22/h1-15,17-19,25,34H,16,20H2,(H,33,37)
• InChIKey: HQDHYCCBOCBBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241115
• PubChem CID: 6297701

CALCULATED PROPERTIES

• Acid pKa: 8.118977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.383618
• LogD (pH = 7.4): 6.3094254
• Log P: 6.384652
• Molar Refractivity: 148.2371 cm^3
• Polarizability: 56.911976 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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