(1R,3S,4R)-2-{N-[(1S)-1-Carboxy-3-Phenylpropyl]-L-Alanyl}-2-Azabicyclo[2.2.2]Octane-3-Carboxylic Acid

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Properties Simple | Detailed

Formula C21H28N2O5
IUPAC Name (2s)-3-[(2s)-2-[[(1s)-1-carboxy-3-phenyl-propyl]amino]propanoyl]-3-azabicyclo[2.2.2]octane-2-carboxylic acid
Molecular Mass 388.457 g·mol−1
Heat of Formation -907.3 ± 16.7 kJ·mol−1
Dipole Moment 4.78 ± 1.08 D
Volume 475.5 Å 3
Surface Area 382.01 Å 2
HOMO Energy -9.39 ± 0.55 eV
LUMO Energy 0.18 ± eV
Point Group Symmetry C1
Synonyms
  • (7s)-8-[(2s)-2-[[(1s)-1-carboxy-3-phenyl-propyl]amino]propanoyl]-8-azabicyclo[2.2.2]octane-7-carboxylic acid
  • (7s)-8-[(2s)-2-[[(1s)-1-carboxy-3-phenylpropyl]amino]-1-oxopropyl]-8-azabicyclo[2.2.2]octane-7-carboxylic acid
  • (7s)-8-[(2s)-2-[[(2s)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]propanoyl]-8-azabicyclo[2.2.2]octane-7-carboxylic acid
  • (7s)-8-[(2s)-2-[[(2s)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-8-azabicyclo[2.2.2]octane-7-carboxylic acid
  • (s)-2-((s)-n-((s)-1-carboxy-3-phenylpropyl)alanyl)-2-azabicyclo(2.2.2)octane-3-carboxylic acid
  • s 10211
  • zabiciprilat
CAS Number(s)
  • 90103-92-7
InChIKey HBZJVGFXZTUXNI-JFMONLCZSA-N
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