ChemSpider 2D Image | N-{[(4aS,7aR)-4-(Carboxymethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-beta-alanine | C12H19N3O7S

N-{[(4aS,7aR)-4-(Carboxymethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-β-alanine

  • Molecular FormulaC12H19N3O7S
  • Average mass349.360 Da
  • Monoisotopic mass349.094360 Da
  • ChemSpider ID29715243

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

N-{[(4aS,7aR)-4-(Carboxymethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-β-alanin [German] [ACD/IUPAC Name]
N-{[(4aS,7aR)-4-(Carboxymethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-β-alanine [ACD/IUPAC Name]
N-{[(4aS,7aR)-4-(Carboxyméthyl)-6,6-dioxydohexahydrothiéno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[[(4aS,7aR)-4-(carboxymethyl)hexahydro-6,6-dioxidothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl]- [ACD/Index Name]
N-{[(4aS*,7aR*)-4-(carboxymethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-β-alanine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 794.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 125.6±6.0 kJ/mol
Flash Point: 434.3±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 77.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -3.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 229.3±3.0 cm3

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