ChemSpider 2D Image | Methyl N-[(4-cyanophenyl)carbamoyl]-alpha-aspartylphenylalaninate | C22H22N4O6

Methyl N-[(4-cyanophenyl)carbamoyl]-α-aspartylphenylalaninate

  • Molecular FormulaC22H22N4O6
  • Average mass438.433 Da
  • Monoisotopic mass438.153931 Da
  • ChemSpider ID13770093

More details:

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

Methyl N-[(4-cyanophenyl)carbamoyl]-α-aspartylphenylalaninate [ACD/IUPAC Name]
MethylN-[(4-cyanphenyl)carbamoyl]-α-asparagylphenylalaninat [German] [ACD/IUPAC Name]
N-[(4-Cyanophényl)carbamoyl]-α-aspartylphénylalaninate de méthyle [French] [ACD/IUPAC Name]
Phenylalanine, N-[[(4-cyanophenyl)amino]carbonyl]-α-aspartyl-, methyl ester [ACD/Index Name]
3-[3-(4-Cyano-phenyl)-ureido]-N-(1-methoxycarbonyl-2-phenyl-ethyl)-succinamic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL315946/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 703.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 379.2±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.36
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 321.4±5.0 cm3

Click to predict properties on the Chemicalize site


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