(2S)-3-(4-hydroxyphenyl)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)propanoic acid

• ChemBase ID: 205883
• Molecular Formular: C28H25NO8
• Molecular Mass: 503.5
• Monoisotopic Mass: 503.15801677
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C28H25NO8/c1-16-24(36-15-25(31)29-23(28(33)34)13-17-3-7-19(30)8-4-17)12-11-21-22(14-26(32)37-27(16)21)18-5-9-20(35-2)10-6-18/h3-12,14,23,30H,13,15H2,1-2H3,(H,29,31)(H,33,34)/t23-/m0/s1
• InChIKey: BNJUELXOBVNCKN-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)propanoic acid

Database IDs

• PubChem SID: 164261793
• PubChem CID: 1775242

CALCULATED PROPERTIES

• Acid pKa: 3.3112385
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.5366354
• LogD (pH = 7.4): 0.28178427
• Log P: 3.7088623
• Molar Refractivity: 143.0508 cm^3
• Polarizability: 51.411224 Å^3
• Polar Surface Area: 131.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds