(2S,3R)-1-{[4-(Tert-Butylcarbamoyl)Piperazin-1-Yl]Carbonyl}-3-{3-[(Diaminomethylidene)Amino]Propyl}-4-Oxoazetidine-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C18H31N7O5
IUPAC Name (2s,3r)-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-3-(3-guanidinopropyl)-4-oxo-azetidine-2-carboxylic acid
Molecular Mass 425.483 g·mol−1
Heat of Formation -841.1 ± 16.7 kJ·mol−1
Dipole Moment 7.92 ± 1.08 D
Volume 513.07 Å 3
Surface Area 449.81 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy 0.20 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-1-[4-(tert-butylcarbamoyl)piperazin-1-yl]carbonyl-3-[3-(diaminomethylideneamino)propyl]-4-oxo-azetidine-2-carboxylic acid
  • (2s,3r)-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-3-(3-guanidinopropyl)-4-keto-azetidine-2-carboxylic acid
  • (2s,3r)-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-3-(3-guanidinopropyl)-4-oxo-azetidine-2-carboxylic acid
  • (2s,3r)-1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-3-[3-(diaminomethylideneamino)propyl]-4-oxoazetidine-2-carboxylic acid
  • (2s,3r)-1-[[4-[(tert-butylamino)-oxomethyl]-1-piperazinyl]-oxomethyl]-3-(3-guanidinopropyl)-4-oxo-2-azetidinecarboxylic acid
InChIKey MFTQITSPGQORDA-NEPJUHHUSA-N
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