ChemSpider 2D Image | (2E)-7-{[(2S)-2-Amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptenoic acid | C16H26N2O5S

(2E)-7-{[(2S)-2-Amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptenoic acid

  • Molecular FormulaC16H26N2O5S
  • Average mass358.453 Da
  • Monoisotopic mass358.156250 Da
  • ChemSpider ID60498380

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E)-7-{[(2S)-2-Amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptenoic acid [ACD/IUPAC Name]
(2E)-7-{[(2S)-2-Amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptensäure [German] [ACD/IUPAC Name]
2-Heptenoic acid, 7-[[(2S)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, (2E)- [ACD/Index Name]
Acide (2E)-7-{[(2S)-2-amino-2-carboxyéthyl]sulfanyl}-2-({[(1S)-2,2-diméthylcyclopropyl]carbonyl}amino)-2-hepténoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 105.3±6.0 kJ/mol
Flash Point: 350.2±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 281.0±3.0 cm3

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