(2S)-2-(2-{[3-(2-ethoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid

• ChemBase ID: 221204
• Molecular Formular: C28H25NO8
• Molecular Mass: 503.5
• Monoisotopic Mass: 503.15801677
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1coc2c(c1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C28H25NO8/c1-2-34-22-10-6-7-11-23(22)37-25-16-36-24-15-19(12-13-20(24)27(25)31)35-17-26(30)29-21(28(32)33)14-18-8-4-3-5-9-18/h3-13,15-16,21H,2,14,17H2,1H3,(H,29,30)(H,32,33)/t21-/m0/s1
• InChIKey: XPTIZTYDQZKFJH-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[3-(2-ethoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxy}acetamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164277114
• PubChem CID: 42507349

CALCULATED PROPERTIES

• Acid pKa: 3.2944565
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.6776502
• LogD (pH = 7.4): 0.43849337
• Log P: 3.8657649
• Molar Refractivity: 133.1914 cm^3
• Polarizability: 51.475094 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds