(2S,3Ar,7As)-1-[(2S)-2-{[(1S)-1-Carboxy-3-Phenylpropyl]Amino}Propanoyl]Octahydro-1H-Indole-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C22H30N2O5
IUPAC Name (2s,3ar,7as)-1-[(2s)-2-[[(1s)-1-carboxy-3-phenyl-propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular Mass 402.484 g·mol−1
Heat of Formation -947.0 ± 16.7 kJ·mol−1
Dipole Moment 2.66 ± 1.08 D
Volume 501.66 Å 3
Surface Area 393.9 Å 2
HOMO Energy -9.40 ± 0.55 eV
LUMO Energy 0.27 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3ar,7as)-1-((s)-n-((s)-1-carboxy-3-phenylpropyl)alanyl)hexahydro-2-indolinecarboxylic acid
  • (2s,3ar,7as)-1-[(2s)-2-[[(1s)-1-carboxy-3-phenyl-propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
  • (2s,3ar,7as)-1-[(2s)-2-[[(1s)-1-carboxy-3-phenylpropyl]amino]-1-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
  • (2s,3ar,7as)-1-[(2s)-2-[[(2s)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
  • (2s,3ar,7as)-1-[(2s)-2-[[(2s)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CAS Number(s)
  • 87679-71-8
InChIKey AHYHTSYNOHNUSH-HXFGRODQSA-N
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