(2S)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 221493
• Molecular Formular: C28H22N2O7
• Molecular Mass: 498.48348
• Monoisotopic Mass: 498.14270105
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C28H22N2O7/c31-22-11-18(12-25-27(22)23(32)13-24(37-25)16-6-2-1-3-7-16)36-15-26(33)30-21(28(34)35)10-17-14-29-20-9-5-4-8-19(17)20/h1-9,11-14,21,29,31H,10,15H2,(H,30,33)(H,34,35)/t21-/m0/s1
• InChIKey: RESXCVLESBEZFU-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164277403
• PubChem CID: 29147486

CALCULATED PROPERTIES

• Acid pKa: 3.2578268
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.6295189
• LogD (pH = 7.4): 0.38846022
• Log P: 3.8527012
• Molar Refractivity: 134.5028 cm^3
• Polarizability: 52.277546 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds