ChemSpider 2D Image | 4-{[(2E)-2-(Benzoylamino)-3-(4-{[(4-methylphenyl)sulfonyl]oxy}phenyl)-2-propenoyl]amino}butanoic acid | C27H26N2O7S

4-{[(2E)-2-(Benzoylamino)-3-(4-{[(4-methylphenyl)sulfonyl]oxy}phenyl)-2-propenoyl]amino}butanoic acid

  • Molecular FormulaC27H26N2O7S
  • Average mass522.570 Da
  • Monoisotopic mass522.146057 Da
  • ChemSpider ID4692321

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{[(2E)-2-(Benzoylamino)-3-(4-{[(4-methylphenyl)sulfonyl]oxy}phenyl)-2-propenoyl]amino}butanoic acid [ACD/IUPAC Name]
4-{[(2E)-2-(Benzoylamino)-3-(4-{[(4-methylphenyl)sulfonyl]oxy}phenyl)-2-propenoyl]amino}butansäure [German] [ACD/IUPAC Name]
4-{[(2E)-2-(Benzoylamino)-3-(4-{[(4-methylphenyl)sulfonyl]oxy}phenyl)prop-2-enoyl]amino}butanoic acid
Acide 4-{[(2E)-2-(benzoylamino)-3-(4-{[(4-méthylphényl)sulfonyl]oxy}phényl)-2-propenoyl]amino}butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[(2E)-2-(benzoylamino)-3-[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]-1-oxo-2-propen-1-yl]amino]- [ACD/Index Name]
371943-71-4 [RN]
4-({(2E)-3-(4-{[(4-methylphenyl)sulfonyl]oxy}phenyl)-2-[(phenylcarbonyl)amino]prop-2-enoyl}amino)butanoic acid
4-[(2E)-3-{4-[(4-METHYLBENZENESULFONYL)OXY]PHENYL}-2-(PHENYLFORMAMIDO)PROP-2-ENAMIDO]BUTANOIC ACID
4-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]butanoic acid

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

BAS 02717930 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 858.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 130.7±3.0 kJ/mol
    Flash Point: 472.8±34.3 °C
    Index of Refraction: 1.619
    Molar Refractivity: 137.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 9.33
    ACD/KOC (pH 5.5): 92.34
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.45
    Polar Surface Area: 147 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 391.5±3.0 cm3

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