ChemSpider 2D Image | 3-[(2-{[N-(2,4-Dihydroxy-3,3-dimethylbutanoyl)-beta-alanyl]amino}ethyl)sulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C20H33N3O8S

3-[(2-{[N-(2,4-Dihydroxy-3,3-dimethylbutanoyl)-β-alanyl]amino}ethyl)sulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

  • Molecular FormulaC20H33N3O8S
  • Average mass475.556 Da
  • Monoisotopic mass475.198822 Da
  • ChemSpider ID28575965

More details:






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

1-Azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-[[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]ethyl]thio]-6-(1-hydroxyethyl)-7-oxo- [ACD/Index Name]
3-[(2-{[N-(2,4-Dihydroxy-3,3-dimethylbutanoyl)-β-alanyl]amino}ethyl)sulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
3-[(2-{[N-(2,4-Dihydroxy-3,3-dimethylbutanoyl)-β-alanyl]amino}ethyl)sulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-[(2-{[N-(2,4-dihydroxy-3,3-diméthylbutanoyl)-β-alanyl]amino}éthyl)sulfanyl]-6-(1-hydroxyéthyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
(2S,3S,5R,6S)-3-[2-[3-[[(2S)-2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL]AMINO]PROPANOYLAMINO]ETHYLSULFANYL]-6-(1-HYDROXYETHYL)-7-OXO-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
91762-98-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 904.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.2±6.0 kJ/mol
Flash Point: 500.5±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 116.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -3.75
ACD/LogD (pH 5.5): -3.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 336.1±5.0 cm3

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