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

• ChemBase ID: 216097
• Molecular Formular: C27H23NO8
• Molecular Mass: 489.47342
• Monoisotopic Mass: 489.1423667
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C27H23NO8/c1-34-19-8-4-17(5-9-19)22-14-26(31)36-24-13-20(10-11-21(22)24)35-15-25(30)28-23(27(32)33)12-16-2-6-18(29)7-3-16/h2-11,13-14,23,29H,12,15H2,1H3,(H,28,30)(H,32,33)/t23-/m0/s1
• InChIKey: NVMAUAQYBHFRIK-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272007
• PubChem CID: 1777309

CALCULATED PROPERTIES

• Acid pKa: 3.2020333
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.92001563
• LogD (pH = 7.4): -0.2530262
• Log P: 3.195441
• Molar Refractivity: 138.0096 cm^3
• Polarizability: 49.64955 Å^3
• Polar Surface Area: 131.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds