ChemSpider 2D Image | (2R,4S)-5,5,5-Trichloro-4-methyl-2-{methyl[(3R)-4,4,4-trichloro-3-methylbutanoyl]amino}-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanimidic acid | C17H23Cl6N3O2S

(2R,4S)-5,5,5-Trichloro-4-methyl-2-{methyl[(3R)-4,4,4-trichloro-3-methylbutanoyl]amino}-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanimidic acid

  • Molecular FormulaC17H23Cl6N3O2S
  • Average mass546.166 Da
  • Monoisotopic mass542.964233 Da
  • ChemSpider ID57643559

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,4S)-5,5,5-Trichlor-4-methyl-2-{methyl[(3R)-4,4,4-trichlor-3-methylbutanoyl]amino}-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanimidsäure [German] [ACD/IUPAC Name]
(2R,4S)-5,5,5-Trichloro-4-methyl-2-{methyl[(3R)-4,4,4-trichloro-3-methylbutanoyl]amino}-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanimidic acid [ACD/IUPAC Name]
Acide (2R,4S)-5,5,5-trichloro-4-méthyl-2-{méthyl[(3R)-4,4,4-trichloro-3-méthylbutanoyl]amino}-N-[(1S)-1-(1,3-thiazol-2-yl)éthyl]pentanimidique [French] [ACD/IUPAC Name]
Pentanimidic acid, 5,5,5-trichloro-4-methyl-2-[methyl[(3R)-4,4,4-trichloro-3-methyl-1-oxobutyl]amino]-N-[(1S)-1-(2-thiazolyl)ethyl]-, (2R,4S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 592.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 311.9±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 125.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 8834.04
ACD/KOC (pH 5.5): 21197.63
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 1632.36
ACD/KOC (pH 7.4): 3916.92
Polar Surface Area: 94 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 370.0±7.0 cm3

Click to predict properties on the Chemicalize site


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