ChemSpider 2D Image | (5R,6S)-3-[(2-Ammonioethyl)sulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate | C11H16N2O4S

(5R,6S)-3-[(2-Ammonioethyl)sulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

  • Molecular FormulaC11H16N2O4S
  • Average mass272.321 Da
  • Monoisotopic mass272.083069 Da
  • ChemSpider ID59702318

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5R,6S)-3-[(2-Aminoethyl)sulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(5R,6S)-3-[(2-Aminoethyl)sulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
(5R,6S)-3-[(2-Ammonioethyl)sulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carboxylat [German] [ACD/IUPAC Name]
(5R,6S)-3-[(2-Ammonioethyl)sulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate [ACD/IUPAC Name]
(5R,6S)-3-[(2-Ammonioéthyl)sulfanyl]-6-[(1S)-1-hydroxyéthyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylate [French] [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[(2-aminoethyl)thio]-6-[(1S)-1-hydroxyethyl]-7-oxo-, (5R,6S)- [ACD/Index Name]
Acide (5R,6S)-3-[(2-aminoéthyl)sulfanyl]-6-[(1S)-1-hydroxyéthyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
8-epi-thienamycin
E'8-epi-thienamycin'

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

Density: 1.5±0.1 g/cm3
Boiling Point: 514.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.4±6.0 kJ/mol
Flash Point: 264.7±30.1 °C
Index of Refraction: 1.663
Molar Refractivity: 67.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.62
ACD/LogD (pH 5.5): -3.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 78.0±5.0 dyne/cm
Molar Volume: 181.2±5.0 cm3

Click to predict properties on the Chemicalize site


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