ChemSpider 2D Image | N-[(2E)-3-{4-[(4-carbamimidoylphenoxy)carbonyl]phenyl}-2-methylprop-2-enoyl]-N-(4-ethoxy-4-oxobutyl)-O-ethyl-3-oxoserine | C29H33N3O9

N-[(2E)-3-{4-[(4-carbamimidoylphenoxy)carbonyl]phenyl}-2-methylprop-2-enoyl]-N-(4-ethoxy-4-oxobutyl)-O-ethyl-3-oxoserine

  • Molecular FormulaC29H33N3O9
  • Average mass567.587 Da
  • Monoisotopic mass567.221680 Da
  • ChemSpider ID8778443

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Carbamimidoyl-4-[(4-{(1E)-3-[(1-carboxy-2-ethoxy-2-oxoethyl)(4-ethoxy-4-oxobutyl)amino]-2-methyl-3-oxo-1-propen-1-yl}benzoyl)oxy]benzene [ACD/IUPAC Name]
1-Carbamimidoyl-4-[(4-{(1E)-3-[(1-carboxy-2-éthoxy-2-oxoéthyl)(4-éthoxy-4-oxobutyl)amino]-2-méthyl-3-oxo-1-propén-1-yl}benzoyl)oxy]benzène [French] [ACD/IUPAC Name]
1-Carbamimidoyl-4-[(4-{(1E)-3-[(1-carboxy-2-ethoxy-2-oxoethyl)(4-ethoxy-4-oxobutyl)amino]-2-methyl-3-oxo-1-propen-1-yl}benzoyl)oxy]benzol [German] [ACD/IUPAC Name]
N-[(2E)-3-{4-[(4-carbamimidoylphenoxy)carbonyl]phenyl}-2-methylprop-2-enoyl]-N-(4-ethoxy-4-oxobutyl)-O-ethyl-3-oxoserine
Propanedioic acid, 2-[[(2E)-3-[4-[[4-[(Z)-aminoiminomethyl]phenoxy]carbonyl]phenyl]-2-methyl-1-oxo-2-propen-1-yl](4-ethoxy-4-oxobutyl)amino]-, monoethyl ester [ACD/Index Name]
2-[{(E)-3-[4-(4-Carbamimidoyl-phenoxycarbonyl)-phenyl]-2-methyl-acryloyl}-(3-ethoxycarbonyl-propyl)-amino]-malonic acid monoethyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL341964/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 785.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.9±3.0 kJ/mol
Flash Point: 429.1±35.7 °C
Index of Refraction: 1.575
Molar Refractivity: 147.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.63
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.63
Polar Surface Area: 186 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 446.5±7.0 cm3

Click to predict properties on the Chemicalize site


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