(2S)-2-(2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 213041
• Molecular Formular: C30H26N2O8
• Molecular Mass: 542.53604
• Monoisotopic Mass: 542.1689158
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H26N2O8/c1-37-24-10-7-17(11-26(24)38-2)12-27-29(34)21-9-8-19(14-25(21)40-27)39-16-28(33)32-23(30(35)36)13-18-15-31-22-6-4-3-5-20(18)22/h3-12,14-15,23,31H,13,16H2,1-2H3,(H,32,33)(H,35,36)/b27-12-/t23-/m0/s1
• InChIKey: NGUZRQZTYYAEMW-ALORDFFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164268951
• PubChem CID: 16404818

CALCULATED PROPERTIES

• Acid pKa: 3.4348817
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.3716309
• LogD (pH = 7.4): 0.031980507
• Log P: 3.4258132
• Molar Refractivity: 145.5234 cm^3
• Polarizability: 56.717766 Å^3
• Polar Surface Area: 136.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds