ChemSpider 2D Image | 3,5-Bis(trifluoromethyl)benzyl N-acetyl-D-tryptophanate | C22H18F6N2O3

3,5-Bis(trifluoromethyl)benzyl N-acetyl-D-tryptophanate

  • Molecular FormulaC22H18F6N2O3
  • Average mass472.380 Da
  • Monoisotopic mass472.122162 Da
  • ChemSpider ID23252778

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,5-Bis(trifluormethyl)benzyl-N-acetyl-D-tryptophanat [German] [ACD/IUPAC Name]
3,5-Bis(trifluoromethyl)benzyl N-acetyl-D-tryptophanate [ACD/IUPAC Name]
D-Tryptophan, N-acetyl-, [3,5-bis(trifluoromethyl)phenyl]methyl ester [ACD/Index Name]
N-Acétyl-D-tryptophanate de 3,5-bis(trifluorométhyl)benzyle [French] [ACD/IUPAC Name]
[148451-96-1] [RN]
[3,5-bis(trifluoromethyl)phenyl]methyl (2R)-2-acetamido-3-(1H-indol-3-yl)propanoate
148451-96-1 [RN]
2-Acetylamino-3-(1H-indol-3-yl)-propionic acid 3,5-bis-trifluoromethyl-benzyl ester
CHEMBL188166
L-732,138
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of Merck Sharp and Dohme Ltd. Tocris Bioscience 868

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 868
      Peptide Receptors Tocris Bioscience 868
      Potent and highly selective competitive tachykinin NK1 receptor antagonist (IC50 = 2.3 nM). Tocris Bioscience 0868, 868
      Potent, selective NK1 antagonist Tocris Bioscience 0868, 868
      Tachykinin Receptors Tocris Bioscience 868

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 554.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.9±30.1 °C
Index of Refraction: 1.542
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1304.04
ACD/KOC (pH 5.5): 5909.14
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1304.04
ACD/KOC (pH 7.4): 5909.14
Polar Surface Area: 71 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 338.2±3.0 cm3

Click to predict properties on the Chemicalize site


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