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

• ChemBase ID: 217614
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@@H](C(=O)OC)C(C)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H23NO7/c1-13(2)22(23(28)29-3)24-20(27)12-30-15-9-16(25)21-17(26)11-18(31-19(21)10-15)14-7-5-4-6-8-14/h4-11,13,22,25H,12H2,1-3H3,(H,24,27)/t22-/m1/s1
• InChIKey: BHGDYHTZYCEXBL-JOCHJYFZSA-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-methylbutanoate
• IUPAC Traditional name: methyl (2R)-2-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}-3-methylbutanoate

Database IDs

• PubChem SID: 164273524
• PubChem CID: 16407612

CALCULATED PROPERTIES

• Acid pKa: 8.547979
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1306167
• LogD (pH = 7.4): 3.1014147
• Log P: 3.1310022
• Molar Refractivity: 112.562 cm^3
• Polarizability: 43.303154 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds