ChemSpider 2D Image | Methyl 2-{[5-({3-Chloro-4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]-N-(Phenylsulfonyl)-L-Phenylalanyl}amino)pentyl]oxy}-6-Hydroxybenzoate | C31H34ClN3O10S2

Methyl 2-{[5-({3-Chloro-4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]-N-(Phenylsulfonyl)-L-Phenylalanyl}amino)pentyl]oxy}-6-Hydroxybenzoate

  • Molecular FormulaC31H34ClN3O10S2
  • Average mass708.199 Da
  • Monoisotopic mass707.137390 Da
  • ChemSpider ID7828124

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-{[5-({3-Chloro-4-[(5S)-3-oxo-1,1-dioxydo-1,2-thiazolidin-5-yl]-N-(phénylsulfonyl)-L-phénylalanyl}amino)pentyl]oxy}-6-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[5-[[(2S)-3-[3-chloro-4-[(5S)-1,1-dioxido-3-oxo-5-isothiazolidinyl]phenyl]-1-oxo-2-[(phenylsulfonyl)amino]propyl]amino]pentyl]oxy]-6-hydroxy-, methyl ester [ACD/Index Name]
Methyl 2-{[5-({3-chloro-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-N-(phenylsulfonyl)-L-phenylalanyl}amino)pentyl]oxy}-6-hydroxybenzoate [ACD/IUPAC Name]
Methyl 2-{[5-({3-Chloro-4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]-N-(Phenylsulfonyl)-L-Phenylalanyl}amino)pentyl]oxy}-6-Hydroxybenzoate
Methyl-2-{[5-({3-chlor-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-N-(phenylsulfonyl)-L-phenylalanyl}amino)pentyl]oxy}-6-hydroxybenzoat [German] [ACD/IUPAC Name]
IZF

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.606
Molar Refractivity: 173.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 19.67
ACD/KOC (pH 5.5): 119.96
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 4.40
ACD/KOC (pH 7.4): 26.85
Polar Surface Area: 211 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 501.8±3.0 cm3

Click to predict properties on the Chemicalize site


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