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

• ChemBase ID: 207956
• Molecular Formular: C28H22N2O7
• Molecular Mass: 498.48348
• Monoisotopic Mass: 498.14270105
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)cc2)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C28H22N2O7/c31-18-6-9-23-22(11-18)17(14-29-23)10-24(28(34)35)30-26(32)15-36-19-7-8-20-21(16-4-2-1-3-5-16)13-27(33)37-25(20)12-19/h1-9,11-14,24,29,31H,10,15H2,(H,30,32)(H,34,35)/t24-/m0/s1
• InChIKey: ZKIUZXSOQMYIAW-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263866
• PubChem CID: 1781959

CALCULATED PROPERTIES

• Acid pKa: 3.3457
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.3124347
• LogD (pH = 7.4): 0.032860532
• Log P: 3.4518743
• Molar Refractivity: 142.6329 cm^3
• Polarizability: 52.290123 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