ChemSpider 2D Image | (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID | C31H36ClFN2O8S

(3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID

  • Molecular FormulaC31H36ClFN2O8S
  • Average mass651.143 Da
  • Monoisotopic mass650.186462 Da
  • ChemSpider ID4450215

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-5-[(2-Chlor-6-fluorbenzyl)sulfanyl]-3-{[N-({2-ethoxy-5-[(1E)-3-methoxy-3-oxo-1-propen-1-yl]phenyl}acetyl)-L-valyl]amino}-4-oxopentansäure [German] [ACD/IUPAC Name]
(3S)-5-[(2-Chloro-6-fluorobenzyl)sulfanyl]-3-{[N-({2-ethoxy-5-[(1E)-3-methoxy-3-oxo-1-propen-1-yl]phenyl}acetyl)-L-valyl]amino}-4-oxopentanoic acid [ACD/IUPAC Name]
(3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID
Acide (3S)-5-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-{[N-(2-{2-éthoxy-5-[(1E)-3-méthoxy-3-oxo-1-propén-1-yl]phényl}acétyl)-L-valyl]amino}-4-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[(2-chloro-6-fluorophenyl)methyl]thio]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(1E)-3-methoxy-3-oxo-1-propen-1-yl]phenyl]acetyl]amino]-3-methyl-1-oxobutyl]amino]-4-oxo-, (3S)- [ACD/Index Name]
CINNAMIC ACID METHYL ESTER INHIBITOR
CNE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 860.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.1±3.0 kJ/mol
Flash Point: 474.3±34.3 °C
Index of Refraction: 1.579
Molar Refractivity: 166.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 57.57
ACD/KOC (pH 5.5): 227.15
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 4.41
Polar Surface Area: 173 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 500.9±3.0 cm3

Click to predict properties on the Chemicalize site


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