methyl (2R)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoate

• ChemBase ID: 218615
• Molecular Formular: C27H23NO7
• Molecular Mass: 473.47402
• Monoisotopic Mass: 473.14745208
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@@H](C(=O)OC)Cc1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C27H23NO7/c1-33-27(32)20(12-17-8-4-2-5-9-17)28-25(31)16-34-19-13-21(29)26-22(30)15-23(35-24(26)14-19)18-10-6-3-7-11-18/h2-11,13-15,20,29H,12,16H2,1H3,(H,28,31)/t20-/m1/s1
• InChIKey: LLTJTHBVLYXKGA-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}-3-phenylpropanoate

Database IDs

• PubChem SID: 164274525
• PubChem CID: 16408567

CALCULATED PROPERTIES

• Acid pKa: 8.548084
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.899448
• LogD (pH = 7.4): 3.8702524
• Log P: 3.8998332
• Molar Refractivity: 128.1854 cm^3
• Polarizability: 49.18566 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds