(2S)-2-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 216634
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H28N2O6/c1-15(2)14-35-23-9-16(3)10-24-26(23)17(4)20(28(34)36-24)12-25(31)30-22(27(32)33)11-18-13-29-21-8-6-5-7-19(18)21/h5-10,13,22,29H,1,11-12,14H2,2-4H3,(H,30,31)(H,32,33)/t22-/m0/s1
• InChIKey: DUEWOEGPEDASRE-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272544
• PubChem CID: 16406896

CALCULATED PROPERTIES

• Acid pKa: 3.4844072
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1449008
• LogD (pH = 7.4): 0.77157813
• Log P: 4.151562
• Molar Refractivity: 134.4061 cm^3
• Polarizability: 52.825844 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds