ChemSpider 2D Image | (3R)-4-[(4-Carboxybutanoyl)oxy]-N-[(1E)-3-oxo-1-propen-1-yl]-3-sulfino-D-valine | C13H19NO9S

(3R)-4-[(4-Carboxybutanoyl)oxy]-N-[(1E)-3-oxo-1-propen-1-yl]-3-sulfino-D-valine

  • Molecular FormulaC13H19NO9S
  • Average mass365.356 Da
  • Monoisotopic mass365.078064 Da
  • ChemSpider ID25058852

  • 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

(3R)-4-[(4-Carboxybutanoyl)oxy]-N-[(1E)-3-oxo-1-propen-1-yl]-3-sulfino-D-valin [German] [ACD/IUPAC Name]
(3R)-4-[(4-Carboxybutanoyl)oxy]-N-[(1E)-3-oxo-1-propen-1-yl]-3-sulfino-D-valine [ACD/IUPAC Name]
(3R)-4-[(4-Carboxybutanoyl)oxy]-N-[(1E)-3-oxo-1-propén-1-yl]-3-sulfino-D-valine [French] [ACD/IUPAC Name]
(3r)-4-[(4-Carboxybutanoyl)oxy]-N-[(1e)-3-Oxoprop-1-En-1-Yl]-3-Sulfino-D-Valine
Pentanedioic acid, mono[(2R,3S)-3-carboxy-2-methyl-3-[[(1E)-3-oxo-1-propen-1-yl]amino]-2-sulfinopropyl] ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 807.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 127.6±6.0 kJ/mol
Flash Point: 442.4±37.1 °C
Index of Refraction: 1.584
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -4.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 187 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 77.8±3.0 dyne/cm
Molar Volume: 243.0±3.0 cm3

Click to predict properties on the Chemicalize site


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