ChemSpider 2D Image | (2S)-2-[(9Z)-9-Octadecenoylamino]-3-phenylpropanoate | C27H42NO3

(2S)-2-[(9Z)-9-Octadecenoylamino]-3-phenylpropanoate

  • Molecular FormulaC27H42NO3
  • Average mass428.628 Da
  • Monoisotopic mass428.317017 Da
  • ChemSpider ID58827326

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[(9Z)-9-Octadecenoylamino]-3-phenylpropanoat [German] [ACD/IUPAC Name]
(2S)-2-[(9Z)-9-Octadecenoylamino]-3-phenylpropanoate [ACD/IUPAC Name]
(2S)-2-[(9Z)-9-Octadecenoylamino]-3-phénylpropanoate [French] [ACD/IUPAC Name]
L-Phenylalanine, N-[(9Z)-1-oxo-9-octadecen-1-yl]-, ion(1-) [ACD/Index Name]
(2S)-2-[(9Z)-octadec-9-enoylamino]-3-phenylpropanoate
(2S)-2-[(9Z)-octadec-9-enoylamino]-3-phenylpropionate
N-(9Z-octadecenoyl)-L-phenylalanine
N-oleoyl-L-phenylalaninate
  • Miscellaneous

    • Chemical Class:

      An N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylal; anine. The major species at pH 7.3. ChEBI CHEBI:134020
      An N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylalanine. The major species at pH 7.3. ChEBI CHEBI:134020

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

Density:
Boiling Point: 610.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 323.0±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 8.76
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 5364.92
ACD/KOC (pH 5.5): 3804.45
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 224.23
ACD/KOC (pH 7.4): 159.01
Polar Surface Area: 69 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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