ChemSpider 2D Image | 4-{[(2E)-3-{4-[(4-Carbamimidoylphenoxy)carbonyl]phenyl}-2-methyl-2-propenoyl](1,3-diethoxy-1,3-dioxo-2-propanyl)amino}butanoic acid | C29H33N3O9

4-{[(2E)-3-{4-[(4-Carbamimidoylphenoxy)carbonyl]phenyl}-2-methyl-2-propenoyl](1,3-diethoxy-1,3-dioxo-2-propanyl)amino}butanoic acid

  • Molecular FormulaC29H33N3O9
  • Average mass567.587 Da
  • Monoisotopic mass567.221680 Da
  • ChemSpider ID8897042

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{[(2E)-3-{4-[(4-Carbamimidoylphenoxy)carbonyl]phenyl}-2-methyl-2-propenoyl](1,3-diethoxy-1,3-dioxo-2-propanyl)amino}butanoic acid [ACD/IUPAC Name]
4-{[(2E)-3-{4-[(4-Carbamimidoylphenoxy)carbonyl]phenyl}-2-methyl-2-propenoyl](1,3-diethoxy-1,3-dioxo-2-propanyl)amino}butansäure [German] [ACD/IUPAC Name]
4-{[(2E)-3-{4-[(4-carbamimidoylphenoxy)carbonyl]phenyl}-2-methylprop-2-enoyl](1,3-diethoxy-1,3-dioxopropan-2-yl)amino}butanoic acid
Acide 4-{[(2E)-3-{4-[(4-carbamimidoylphénoxy)carbonyl]phényl}-2-méthyl-2-propenoyl](1,3-diéthoxy-1,3-dioxo-2-propanyl)amino}butanoïque [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[[(2E)-3-[4-[[4-[(Z)-aminoiminomethyl]phenoxy]carbonyl]phenyl]-2-methyl-1-oxo-2-propen-1-yl](3-carboxypropyl)amino]-, 1,3-diethyl ester [ACD/Index Name]
2-[{(E)-3-[4-(4-Carbamimidoyl-phenoxycarbonyl)-phenyl]-2-methyl-acryloyl}-(3-carboxy-propyl)-amino]-malonic acid diethyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 783.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 427.3±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: 3.82
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.41
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.63
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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