ChemSpider 2D Image | (4R,5S,6S)-3-({4-[1-(2-Amino-2-oxoethyl)-4-pyridiniumyl]-1,3-thiazol-2-yl}sulfanyl)-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate | C20H20N4O5S2

(4R,5S,6S)-3-({4-[1-(2-Amino-2-oxoethyl)-4-pyridiniumyl]-1,3-thiazol-2-yl}sulfanyl)-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

  • Molecular FormulaC20H20N4O5S2
  • Average mass460.527 Da
  • Monoisotopic mass460.087524 Da
  • ChemSpider ID23206631

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,5S,6S)-3-({4-[1-(2-Amino-2-oxoethyl)-4-pyridiniumyl]-1,3-thiazol-2-yl}sulfanyl)-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carboxylat [German] [ACD/IUPAC Name]
(4R,5S,6S)-3-({4-[1-(2-Amino-2-oxoethyl)-4-pyridiniumyl]-1,3-thiazol-2-yl}sulfanyl)-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate [ACD/IUPAC Name]
(4R,5S,6S)-3-({4-[1-(2-Amino-2-oxoéthyl)-4-pyridiniumyl]-1,3-thiazol-2-yl}sulfanyl)-6-[(1S)-1-hydroxyéthyl]-4-méthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylate [French] [ACD/IUPAC Name]
(4R,5S,6S)-3-({4-[1-(2-amino-2-oxoethyl)pyridinium-4-yl]-1,3-thiazol-2-yl}sulfanyl)-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Pyridinium, 1-(2-amino-2-oxoethyl)-4-[2-[[(4R,5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]-4-thiazolyl]-, inner salt [ACD/Index Name]
(4R,5S,6S)-3-[4-(1-Carbamoylmethyl-pyridin-4-yl)-4,5-dihydro-thiazol-2-ylsulfanyl]-6-((S)-1-hydroxy-ethyl)-4-methyl-7-oxo-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid anion

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -5.09
ACD/LogD (pH 5.5): -3.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability:
Surface Tension:
Molar Volume:

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