(5R)-3-({2-[(E)-(Aminomethylene)Amino]Ethyl}Sulfanyl)-5-[(2S,3R)-3-Hydroxy-1-Oxo-2-Butanyl]-4,5-Dihydro-1H-Pyrrole-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C12H19N3O4S
IUPAC Name (2r)-2-[(1s,2r)-1-formyl-2-hydroxy-propyl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1h-pyrrole-5-carboxylic acid
Molecular Mass 301.362 g·mol−1
Heat of Formation -590.1 ± 16.7 kJ·mol−1
Dipole Moment 8.96 ± 1.08 D
Volume 355.52 Å 3
Surface Area 298.05 Å 2
HOMO Energy -8.34 ± 0.55 eV
LUMO Energy 2.53 ± eV
Point Group Symmetry C1
Synonyms
  • (5r)-3-[2-(aminomethyleneamino)ethylsulfanyl]-5-[(1s,2r)-1-formyl-2-hydroxy-propyl]-4,5-dihydro-1h-pyrrole-2-carboxylic acid
  • (5r)-3-[2-(aminomethyleneamino)ethylthio]-5-[(1s,2r)-1-formyl-2-hydroxy-propyl]-2-pyrroline-2-carboxylic acid
  • (5r)-3-[2-(aminomethyleneamino)ethylthio]-5-[(1s,2r)-1-formyl-2-hydroxypropyl]-4,5-dihydro-1h-pyrrole-2-carboxylic acid
  • (5r)-3-[2-(aminomethylideneamino)ethylsulfanyl]-5-[(2s,3r)-3-hydroxy-1-oxo-butan-2-yl]-4,5-dihydro-1h-pyrrole-2-carboxylic acid
  • (5r)-3-[2-(aminomethylideneamino)ethylsulfanyl]-5-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-4,5-dihydro-1h-pyrrole-2-carboxylic acid
  • 3-(2-formimidoylamino-ethylsulfanyl)-5-(1-formyl-2-hydroxy-propyl)-4,5-dihydro-1h-pyrrole-2-carboxylic acid
  • n-formimidoyl-thienamycine
InChIKey UACUABDJLSUFFC-IWSPIJDZSA-N
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