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

• ChemBase ID: 220927
• Molecular Formular: C22H21NO8
• Molecular Mass: 427.40404
• Monoisotopic Mass: 427.12671664
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@H](C(=O)O)C)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1coc2c(c1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C22H21NO8/c1-3-28-16-6-4-5-7-17(16)31-19-11-30-18-10-14(8-9-15(18)21(19)25)29-12-20(24)23-13(2)22(26)27/h4-11,13H,3,12H2,1-2H3,(H,23,24)(H,26,27)/t13-/m0/s1
• InChIKey: AZOKUFCNSDLVIF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276837
• PubChem CID: 42507023

CALCULATED PROPERTIES

• Acid pKa: 2.9867666
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.26518336
• LogD (pH = 7.4): -1.266706
• Log P: 2.2094386
• Molar Refractivity: 108.5724 cm^3
• Polarizability: 41.943027 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds