ChemSpider 2D Image | 1-[(2S)-3-{[(2R)-2-Amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]-L-(2,5,5-~2~H_3_)proline | C12H17D3N2O5S2

1-[(2S)-3-{[(2R)-2-Amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]-L-(2,5,5-2H3)proline

  • Molecular FormulaC12H17D3N2O5S2
  • Average mass339.446 Da
  • Monoisotopic mass339.100189 Da
  • ChemSpider ID114810944

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

1-[(2S)-3-{[(2R)-2-Amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]-L-(2,5,5-2H3)prolin [German] [ACD/IUPAC Name]
1-[(2S)-3-{[(2R)-2-Amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]-L-(2,5,5-2H3)proline [ACD/IUPAC Name]
1-[(2S)-3-{[(2R)-2-Amino-2-carboxyéthyl]disulfanyl}-2-méthylpropanoyl]-L-(2,5,5-2H3)proline [French] [ACD/IUPAC Name]
L-Proline-2,5,5-d3, 1-[(2S)-3-[[(2R)-2-amino-2-carboxyethyl]dithio]-2-methyl-1-oxopropyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 600.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 97.7±6.0 kJ/mol
Flash Point: 317.2±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -2.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 75.1±3.0 dyne/cm
Molar Volume: 232.8±3.0 cm3

Click to predict properties on the Chemicalize site


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