4-{[2-(2,5-Dioxopyrrolidin-1-Yl)Ethyl]Sulfanyl}Phenyl 4-Carbamimidamidobenzoate

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Properties Simple | Detailed

Formula C20H20N4O4S
IUPAC Name [4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]phenyl] 4-guanidinobenzoate
Molecular Mass 412.462 g·mol−1
Heat of Formation -417.5 ± 16.7 kJ·mol−1
Dipole Moment 7.36 ± 1.08 D
Volume 477.88 Å 3
Surface Area 417.52 Å 2
HOMO Energy -8.48 ± 0.55 eV
LUMO Energy -0.48 ± eV
Point Group Symmetry C1
Synonyms
  • 4-guanidinobenzoic acid [4-(2-succinimidoethylthio)phenyl] ester
  • 4-guanidinobenzoic acid [4-[2-(2,5-dioxo-1-pyrrolidinyl)ethylthio]phenyl] ester
  • [4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
  • benzoic acid, 4-((aminoiminomethyl)amino)-, 4-((2-(2,5-dioxo-1-pyrrolidinyl)ethyl)thio)phenyl ester
  • e 3123
  • p-((2-succinimidoethyl)thio)phenyl p-guanidinobenzoate
  • patamostat
CAS Number(s)
  • 114568-26-2
InChIKey ILRQPCQIFIURTG-UHFFFAOYSA-N
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