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

• ChemBase ID: 181768
• Molecular Formular: C28H22N2O6
• Molecular Mass: 482.48408
• Monoisotopic Mass: 482.14778643
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C28H22N2O6/c31-26(30-24(28(33)34)12-18-15-29-23-9-5-4-8-20(18)23)16-35-19-10-11-21-22(17-6-2-1-3-7-17)14-27(32)36-25(21)13-19/h1-11,13-15,24,29H,12,16H2,(H,30,31)(H,33,34)/t24-/m1/s1
• InChIKey: AUVNQHSNKVZPBG-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237678
• PubChem CID: 1194308

CALCULATED PROPERTIES

• Acid pKa: 3.5256827
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7884694
• LogD (pH = 7.4): 0.38788307
• Log P: 3.7554395
• Molar Refractivity: 140.652 cm^3
• Polarizability: 51.677727 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds