ChemSpider 2D Image | (6R)-7-{[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(1E)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C18H19N3O5S

(6R)-7-{[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(1E)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC18H19N3O5S
  • Average mass389.426 Da
  • Monoisotopic mass389.104553 Da
  • ChemSpider ID114936556

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(6R)-7-{[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(1E)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R)-7-{[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(1E)-1-propen-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(1E)-1-propen-1-yl]-, (6R)- [ACD/Index Name]
Acide (6R)-7-{[(2R)-2-amino-2-(4-hydroxyphényl)acétyl]amino}-8-oxo-3-[(1E)-1-propén-1-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
(6R)-7-[[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
92665-29-7 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 803.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 439.5±34.3 °C
Index of Refraction: 1.718
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -3.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 85.3±5.0 dyne/cm
Molar Volume: 253.9±5.0 cm3

Click to predict properties on the Chemicalize site


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