(2S)-3-(1H-indol-3-yl)-2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)propanoic acid

• ChemBase ID: 207155
• Molecular Formular: C29H24N2O7
• Molecular Mass: 512.51006
• Monoisotopic Mass: 512.15835112
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H24N2O7/c1-36-19-8-6-17(7-9-19)23-14-28(33)38-26-13-20(10-11-22(23)26)37-16-27(32)31-25(29(34)35)12-18-15-30-24-5-3-2-4-21(18)24/h2-11,13-15,25,30H,12,16H2,1H3,(H,31,32)(H,34,35)/t25-/m0/s1
• InChIKey: GSBLBPXQVYQRKA-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamido)propanoic acid

Database IDs

• PubChem SID: 164263065
• PubChem CID: 1778210

CALCULATED PROPERTIES

• Acid pKa: 3.5259073
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6310143
• LogD (pH = 7.4): 0.2302817
• Log P: 3.5977683
• Molar Refractivity: 147.1152 cm^3
• Polarizability: 54.200138 Å^3
• Polar Surface Area: 126.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds