ChemSpider 2D Image | (2Z)-8-[(2-Amino-2-carboxyethyl)sulfanyl]-2-{[(2,2-dimethylcyclopropyl)carbonyl]amino}-2-octenoic acid | C17H28N2O5S

(2Z)-8-[(2-Amino-2-carboxyethyl)sulfanyl]-2-{[(2,2-dimethylcyclopropyl)carbonyl]amino}-2-octenoic acid

  • Molecular FormulaC17H28N2O5S
  • Average mass372.480 Da
  • Monoisotopic mass372.171906 Da
  • ChemSpider ID23111506

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-8-[(2-Amino-2-carboxyethyl)sulfanyl]-2-{[(2,2-dimethylcyclopropyl)carbonyl]amino}-2-octenoic acid [ACD/IUPAC Name]
(2Z)-8-[(2-Amino-2-carboxyethyl)sulfanyl]-2-{[(2,2-dimethylcyclopropyl)carbonyl]amino}-2-octensäure [German] [ACD/IUPAC Name]
2-Octenoic acid, 8-[(2-amino-2-carboxyethyl)thio]-2-[[(2,2-dimethylcyclopropyl)carbonyl]amino]-, (2Z)- [ACD/Index Name]
Acide (2Z)-8-[(2-amino-2-carboxyéthyl)sulfanyl]-2-{[(2,2-diméthylcyclopropyl)carbonyl]amino}-2-octénoïque [French] [ACD/IUPAC Name]
(2Z)-8-[(2-amino-2-carboxyethyl)sulfanyl]-2-{[(2,2-dimethylcyclopropyl)carbonyl]amino}oct-2-enoic acid
8-(2-Amino-2-carboxy-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-oct-2-enoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL275318/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 659.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 105.8±6.0 kJ/mol
Flash Point: 352.6±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.89
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 297.5±3.0 cm3

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