(3S)-2-{N-[(1S)-1-Carboxy-3-Phenylpropyl]-L-Alanyl}-6,7-Dimethoxy-1,2,3,4-Tetrahydro-3-Isoquinolinecarboxylic Acid

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Properties Simple | Detailed

Formula C24H17N2O7
IUPAC Name (3s)-2-[(2s)-2-[[(2s)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-3-carboxylic acid
Molecular Mass 445.401 g·mol−1
Heat of Formation -1102.7 ± 16.7 kJ·mol−1
Dipole Moment 5.56 ± 1.08 D
Volume 558.12 Å 3
Surface Area 453.04 Å 2
HOMO Energy -8.67 ± 0.55 eV
LUMO Energy 2.81 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-2-((2s)-n-((1s)-1-carboxy-3-phenylpropyl)alanyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid
  • (3s)-2-[(2s)-2-[[(1s)-1-carboxy-3-phenyl-propyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-3-carboxylic acid
  • (3s)-2-[(2s)-2-[[(1s)-1-carboxy-3-phenylpropyl]amino]-1-oxopropyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-3-carboxylic acid
  • (3s)-2-[(2s)-2-[[(2s)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-3-carboxylic acid
CAS Number(s)
  • 103775-14-0
InChIKey CMPAGYDKASJORH-YSSFQJQWSA-N
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