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

• ChemBase ID: 216621
• Molecular Formular: C27H26N2O6
• Molecular Mass: 474.50514
• Monoisotopic Mass: 474.17908656
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N2O6/c1-15(2)14-34-18-8-9-19-16(3)21(27(33)35-24(19)11-18)12-25(30)29-23(26(31)32)10-17-13-28-22-7-5-4-6-20(17)22/h4-9,11,13,23,28H,1,10,12,14H2,2-3H3,(H,29,30)(H,31,32)/t23-/m0/s1
• InChIKey: SCRLSVMQWURPAK-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272531
• PubChem CID: 16406889

CALCULATED PROPERTIES

• Acid pKa: 3.6007245
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7434812
• LogD (pH = 7.4): 0.2953541
• Log P: 3.638141
• Molar Refractivity: 129.3649 cm^3
• Polarizability: 51.059822 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