ChemSpider 2D Image | (6S,7R)-7-{[(2S)-2-Ammonio-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(2H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | C18H18N6O5S2

(6S,7R)-7-{[(2S)-2-Ammonio-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(2H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

  • Molecular FormulaC18H18N6O5S2
  • Average mass462.503 Da
  • Monoisotopic mass462.078003 Da
  • ChemSpider ID62504670

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6S,7R)-7-{[(2S)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(1H-1,2,3-triazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6S,7R)-7-{[(2S)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(1H-1,2,3-triazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
(6S,7R)-7-{[(2S)-2-Ammonio-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(2H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
(6S,7R)-7-{[(2S)-2-Ammonio-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(2H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
(6S,7R)-7-{[(2S)-2-Ammonio-2-(4-hydroxyphényl)acétyl]amino}-8-oxo-3-[(2H-1,2,3-triazol-4-ylsulfanyl)méthyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate [French] [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(1H-1,2,3-triazol-5-ylthio)methyl]-, (6S,7R)- [ACD/Index Name]
Acide (6S,7R)-7-{[(2S)-2-amino-2-(4-hydroxyphényl)acétyl]amino}-8-oxo-3-[(1H-1,2,3-triazol-5-ylsulfanyl)méthyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
Benzenemethanaminium, α-[[[(6S,7R)-2-carboxy-8-oxo-3-[(2H-1,2,3-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]carbonyl]-4-hydroxy-, inner salt, (αS)- [ACD/Index 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: 948.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.6±3.0 kJ/mol
Flash Point: 527.2±34.3 °C
Index of Refraction: 1.794
Molar Refractivity: 113.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.11
ACD/LogD (pH 5.5): -3.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 120.5±5.0 dyne/cm
Molar Volume: 266.4±5.0 cm3

Click to predict properties on the Chemicalize site


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