ChemSpider 2D Image | (2S,5R,6R)-3,3-Dimethyl-6-{[(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C18H16N4O8S

(2S,5R,6R)-3,3-Dimethyl-6-{[(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

  • Molecular FormulaC18H16N4O8S
  • Average mass448.407 Da
  • Monoisotopic mass448.068878 Da
  • ChemSpider ID67472472

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,5R,6R)-3,3-Dimethyl-6-{[(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R,6R)-3,3-Dimethyl-6-{[(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[2-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)acetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- [ACD/Index Name]
Acide (2S,5R,6R)-3,3-diméthyl-6-{[2-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acétyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 811.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.6±3.0 kJ/mol
Flash Point: 444.4±34.3 °C
Index of Refraction: 1.732
Molar Refractivity: 103.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.42
ACD/LogD (pH 5.5): -1.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 98.8±5.0 dyne/cm
Molar Volume: 259.4±5.0 cm3

Click to predict properties on the Chemicalize site


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