(2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 183895
• Molecular Formular: C30H24N2O9
• Molecular Mass: 556.51956
• Monoisotopic Mass: 556.14818036
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H24N2O9/c33-23-11-18(40-15-27(34)32-22(30(36)37)9-17-13-31-21-4-2-1-3-19(17)21)12-26-28(23)29(35)20(14-41-26)16-5-6-24-25(10-16)39-8-7-38-24/h1-6,10-14,22,31,33H,7-9,15H2,(H,32,34)(H,36,37)/t22-/m0/s1
• InChIKey: LHOWQEKIAXDDCQ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}acetamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164239805
• PubChem CID: 6352005

CALCULATED PROPERTIES

• Acid pKa: 3.2572587
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 1.512268
• LogD (pH = 7.4): 0.26945168
• Log P: 3.736017
• Molar Refractivity: 144.2292 cm^3
• Polarizability: 56.622852 Å^3
• Polar Surface Area: 156.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds