ChemSpider 2D Image | 3,3-Dimethyl-2-oxobutyl (6S)-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-isopropenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | C22H27N5O6S2

3,3-Dimethyl-2-oxobutyl (6S)-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-isopropenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

  • Molecular FormulaC22H27N5O6S2
  • Average mass521.610 Da
  • Monoisotopic mass521.140259 Da
  • ChemSpider ID68024718

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(6S)-7-{[(2E)-2-(2-Imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(méthoxyimino)acétyl]amino}-3-isopropényl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate de 3,3-diméthyl-2-oxobutyle [French] [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl (6S)-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-isopropenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl-(6S)-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-isopropenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2E)-2-(2,3-dihydro-2-imino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl]amino]-3-(1-methylethenyl)-8-oxo-, 3,3-dimethyl-2-oxobutyl ester, (6S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 132.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.68
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.31
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.57
Polar Surface Area: 201 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 353.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement