(2S)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-4-methylpentanoic acid

• ChemBase ID: 221792
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@H](C(=O)O)CC(C)C)c1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C23H23NO7/c1-13(2)8-16(23(28)29)24-21(27)12-30-15-9-17(25)22-18(26)11-19(31-20(22)10-15)14-6-4-3-5-7-14/h3-7,9-11,13,16,25H,8,12H2,1-2H3,(H,24,27)(H,28,29)/t16-/m0/s1
• InChIKey: KWAMQJKXYGOFSY-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277702
• PubChem CID: 29148267

CALCULATED PROPERTIES

• Acid pKa: 3.0782697
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.96059865
• LogD (pH = 7.4): -0.14235069
• Log P: 3.351723
• Molar Refractivity: 112.4709 cm^3
• Polarizability: 43.057285 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds