(2Z)-7-{[(2S)-2-Acetamido-2-Carboxyethyl]Sulfanyl}-2-({[(1S)-2,2-Dimethylcyclopropyl]Carbonyl}Amino)-2-Heptenoic Acid

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Properties Simple | Detailed

Formula C18H28N2O6S
IUPAC Name (z)-7-[(2s)-2-acetamido-2-carboxy-ethyl]sulfanyl-2-[[(1s)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
Molecular Mass 400.490 g·mol−1
Heat of Formation -1126.1 ± 16.7 kJ·mol−1
Dipole Moment 7.46 ± 1.08 D
Volume 503.75 Å 3
Surface Area 391.4 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -0.11 ± eV
Point Group Symmetry C1
Synonyms
  • (z)-7-[(2s)-2-acetamido-3-hydroxy-3-oxo-propyl]sulfanyl-2-[[(1s)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
  • (z)-7-[(2s)-2-acetamido-3-hydroxy-3-oxo-propyl]sulfanyl-2-[[(1s)-2,2-dimethylcyclopropyl]carbonylamino]hept-2-enoic acid
  • (z)-7-[[(2s)-2-acetamido-3-hydroxy-3-keto-propyl]thio]-2-[[(1s)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
  • (z)-7-[[(2s)-2-acetamido-3-hydroxy-3-oxopropyl]thio]-2-[[[(1s)-2,2-dimethylcyclopropyl]-oxomethyl]amino]hept-2-enoic acid
  • 2-heptenoic acid, 7-((2-(acetylamino)-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-, (r-(r*,s*-(z)))-
  • n-acetylcilastatin
CAS Number(s)
  • 94388-32-6
InChIKey SEQPPJZLZIXXRN-FZKSUDTASA-N
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