S-{5-[(2S)-2-Amino-2-Carboxyethyl]-2,3-Dihydroxyphenyl}-L-Cysteinylglycine

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Properties Simple | Detailed

Formula C14H19N3O7S
IUPAC Name (2s)-2-amino-3-[3-[(2r)-2-amino-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-4,5-dihydroxy-phenyl]propanoic acid
Molecular Mass 373.382 g·mol−1
Heat of Formation -1229.1 ± 16.7 kJ·mol−1
Dipole Moment 5.99 ± 1.08 D
Volume 418.25 Å 3
Surface Area 333.84 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -0.83 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-3-[3-[(2r)-2-amino-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-4,5-dihydroxy-phenyl]propanoic acid
  • (2s)-2-amino-3-[3-[(2r)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4,5-dihydroxyphenyl]propanoic acid
  • (2s)-2-amino-3-[3-[[(2r)-2-amino-3-(carboxymethylamino)-3-keto-propyl]thio]-4,5-dihydroxy-phenyl]propionic acid
  • (2s)-2-amino-3-[3-[[(2r)-2-amino-3-(carboxymethylamino)-3-oxopropyl]thio]-4,5-dihydroxyphenyl]propanoic acid
  • 5-s-cysteinyl-glycine-dopa
  • 5-s-cysteinyl-glycyl-dopa
  • 5-s-cysteinyl-glycyldopa
CAS Number(s)
  • 110823-49-9
InChIKey BEKGUNWQTPPXTG-YUMQZZPRSA-N
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