N-[(4S)-4-Ammonio-4-Carboxybutanoyl]-S-(4-Bromobenzyl)-L-Cysteinylglycine

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Properties Simple | Detailed

Formula C17H23BrN3O6S+
IUPAC Name [(1s)-4-[[(1r)-1-[(4-bromophenyl)methylsulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-1-carboxy-4-oxo-butyl]ammonium
Molecular Mass 477.350 g·mol−1
Heat of Formation 1122.7 ± 16.7 kJ·mol−1
Dipole Moment 2.86 ± 1.08 D
Volume 433.68 Å 3
Surface Area 399.52 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -2.26 ± eV
Point Group Symmetry C1
Synonyms
  • [(1s)-4-[[(1r)-1-[(4-bromophenyl)methylsulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-1-carboxy-4-oxo-butyl]ammonium
  • [(1s)-4-[[(1r)-1-[[(4-bromobenzyl)thio]methyl]-2-(carboxymethylamino)-2-keto-ethyl]amino]-1-carboxy-4-keto-butyl]ammonium
  • [(1s)-4-[[(1r)-1-[[(4-bromophenyl)methylthio]methyl]-2-(carboxymethylamino)-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]ammonium
  • [(2s)-5-[[(2r)-3-[(4-bromophenyl)methylsulfanyl]-1-(carboxymethylamino)-1-oxo-propan-2-yl]amino]-1-hydroxy-1,5-dioxo-pentan-2-yl]azanium
InChIKey HMNYAPVDRLKBJH-STQMWFEESA-O
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Elements C S O Br N