ChemSpider 2D Image | (2S)-2-Amino-4-({(2Z)-3-(3,4-difluorophenyl)-4-ethoxy-2-[4-(methylsulfonyl)phenyl]-4-oxo-2-buten-1-yl}oxy)-4-oxobutanoic acid | C23H23F2NO8S

(2S)-2-Amino-4-({(2Z)-3-(3,4-difluorophenyl)-4-ethoxy-2-[4-(methylsulfonyl)phenyl]-4-oxo-2-buten-1-yl}oxy)-4-oxobutanoic acid

  • Molecular FormulaC23H23F2NO8S
  • Average mass511.492 Da
  • Monoisotopic mass511.111237 Da
  • ChemSpider ID9780693
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Amino-4-({(2Z)-3-(3,4-difluorophenyl)-4-ethoxy-2-[4-(methylsulfonyl)phenyl]-4-oxo-2-buten-1-yl}oxy)-4-oxobutanoic acid [ACD/IUPAC Name]
(2S)-2-amino-4-({(2Z)-3-(3,4-difluorophenyl)-4-ethoxy-2-[4-(methylsulfonyl)phenyl]-4-oxobut-2-en-1-yl}oxy)-4-oxobutanoic acid (non-preferred name)
(2S)-2-Amino-4-({(2Z)-3-(3,4-difluorphenyl)-4-ethoxy-2-[4-(methylsulfonyl)phenyl]-4-oxo-2-buten-1-yl}oxy)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-amino-4-({(2Z)-3-(3,4-difluorophényl)-4-éthoxy-2-[4-(méthylsulfonyl)phényl]-4-oxo-2-butén-1-yl}oxy)-4-oxobutanoïque [French] [ACD/IUPAC Name]
L-Aspartic acid, 4-[(2Z)-3-(3,4-difluorophenyl)-4-ethoxy-2-[4-(methylsulfonyl)phenyl]-4-oxo-2-buten-1-yl] ester [ACD/Index Name]
(S)-2-Amino-succinic acid 4-[(Z)-3-(3,4-difluoro-phenyl)-3-ethoxycarbonyl-2-(4-methanesulfonyl-phenyl)-allyl] ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 730.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 395.8±32.9 °C
Index of Refraction: 1.566
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.41
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.48
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.07
Polar Surface Area: 158 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 367.3±3.0 cm3

Click to predict properties on the Chemicalize site






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