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

• ChemBase ID: 220581
• Molecular Formular: C27H23NO8
• Molecular Mass: 489.47342
• Monoisotopic Mass: 489.1423667
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@H](C(=O)O)c1ccccc1)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1coc2c(c1=O)ccc(c2)OCC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C27H23NO8/c1-2-33-20-10-6-7-11-21(20)36-23-15-35-22-14-18(12-13-19(22)26(23)30)34-16-24(29)28-25(27(31)32)17-8-4-3-5-9-17/h3-15,25H,2,16H2,1H3,(H,28,29)(H,31,32)/t25-/m0/s1
• InChIKey: KIWWOFNBRPUNDZ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276491
• PubChem CID: 42506580

CALCULATED PROPERTIES

• Acid pKa: 3.117504
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.222718
• LogD (pH = 7.4): 0.11822581
• Log P: 3.5771036
• Molar Refractivity: 128.4364 cm^3
• Polarizability: 49.636845 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds