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Search term: NHZWCEOFHAJQQT-BBTUJRGHSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-Methyl-Nalpha-{[trans-4-propoxy-1-(sulfanylmethyl)cyclohexyl]carbonyl}-L-phenylalaninamide | C21H32N2O3S

N-Methyl-Nα-{[trans-4-propoxy-1-(sulfanylmethyl)cyclohexyl]carbonyl}-L-phenylalaninamide

  • Molecular FormulaC21H32N2O3S
  • Average mass392.555 Da
  • Monoisotopic mass392.213348 Da
  • ChemSpider ID23153787

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzenepropanamide, α-[[[trans-1-(mercaptomethyl)-4-propoxycyclohexyl]carbonyl]amino]-N-methyl-, (αS)- [ACD/Index Name]
N-Methyl-Nα-{[trans-4-propoxy-1-(sulfanylmethyl)cyclohexyl]carbonyl}-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-Methyl-Nα-{[trans-4-propoxy-1-(sulfanylmethyl)cyclohexyl]carbonyl}-L-phenylalaninamide [ACD/IUPAC Name]
N-Méthyl-Nα-{[trans-4-propoxy-1-(sulfanylméthyl)cyclohexyl]carbonyl}-L-phénylalaninamide [French] [ACD/IUPAC Name]
1-Mercaptomethyl-4-propoxy-cyclohexanecarboxylic acid ((S)-1-methylcarbamoyl-2-phenyl-ethyl)-amide
CHEMBL292115
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL292115/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 644.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.4±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 111.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.04
ACD/KOC (pH 5.5): 1339.88
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 163.80
ACD/KOC (pH 7.4): 1337.96
Polar Surface Area: 106 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 347.6±5.0 cm3

Click to predict properties on the Chemicalize site


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