ChemSpider 2D Image | Methyl S-(acetamidoacetyl)-N-[2,2-dimethyl-3-(nitrooxy)propanoyl]-L-cysteinate | C13H21N3O8S

Methyl S-(acetamidoacetyl)-N-[2,2-dimethyl-3-(nitrooxy)propanoyl]-L-cysteinate

  • Molecular FormulaC13H21N3O8S
  • Average mass379.386 Da
  • Monoisotopic mass379.104950 Da
  • ChemSpider ID38242622

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Cysteine, S-[2-(acetylamino)acetyl]-N-[2,2-dimethyl-3-(nitrooxy)-1-oxopropyl]-, methyl ester [ACD/Index Name]
Methyl S-(acetamidoacetyl)-N-[2,2-dimethyl-3-(nitrooxy)propanoyl]-L-cysteinate [ACD/IUPAC Name]
Methyl-S-(acetamidoacetyl)-N-[2,2-dimethyl-3-(nitrooxy)propanoyl]-L-cysteinat [German] [ACD/IUPAC Name]
S-(2-Acétamidoacétyl)-N-[2,2-diméthyl-3-(nitrooxy)propanoyl]-L-cystéinate de méthyle [French] [ACD/IUPAC Name]
(R)-3-(2-Acetylamino-acetylsulfanyl)-2-(2,2-dimethyl-3-nitrooxy-propionylamino)-propionic acid methyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.4±31.5 °C
Index of Refraction: 1.514
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 58.77
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.08
ACD/KOC (pH 7.4): 58.77
Polar Surface Area: 182 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 289.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement