ChemSpider 2D Image | N-[(E)-{5-Oxo-2-[(~2~H_5_)phenylmethyl]-1,3-oxazol-4(5H)-ylidene}methyl]-3-sulfanyl-D-valine | C16H13D5N2O4S

N-[(E)-{5-Oxo-2-[(2H5)phenylmethyl]-1,3-oxazol-4(5H)-ylidene}methyl]-3-sulfanyl-D-valine

  • Molecular FormulaC16H13D5N2O4S
  • Average mass339.421 Da
  • Monoisotopic mass339.130096 Da
  • ChemSpider ID111312764

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

D-Valine, 3-mercapto-N-[(E)-[5-oxo-2-(phenyl-d5-methyl)-4(5H)-oxazolylidene]methyl]- [ACD/Index Name]
N-[(E)-{5-Oxo-2-[(2H5)phenylmethyl]-1,3-oxazol-4(5H)-yliden}methyl]-3-sulfanyl-D-valin [German] [ACD/IUPAC Name]
N-[(E)-{5-Oxo-2-[(2H5)phenylmethyl]-1,3-oxazol-4(5H)-ylidene}methyl]-3-sulfanyl-D-valine [ACD/IUPAC Name]
N-[(E)-{5-Oxo-2-[(2H5)phénylméthyl]-1,3-oxazol-4(5H)-ylidène}méthyl]-3-sulfanyl-D-valine [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: 482.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 245.9±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 88.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 11.20
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 253.2±7.0 cm3

Click to predict properties on the Chemicalize site


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