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

• ChemBase ID: 218975
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@@H](C(=O)OC)CC(C)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)CC(C)C
• InChI: InChI=1S/C24H25NO7/c1-14(2)9-17(24(29)30-3)25-22(28)13-31-16-10-18(26)23-19(27)12-20(32-21(23)11-16)15-7-5-4-6-8-15/h4-8,10-12,14,17,26H,9,13H2,1-3H3,(H,25,28)/t17-/m1/s1
• InChIKey: JCXGKXMBIHHJNK-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274885
• PubChem CID: 16408908

CALCULATED PROPERTIES

• Acid pKa: 8.54812
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4972317
• LogD (pH = 7.4): 3.4680383
• Log P: 3.497617
• Molar Refractivity: 117.24 cm^3
• Polarizability: 45.137325 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