(3R)-3-{[3-(Acetylsulfanyl)-3-Methylbutanoyl](2,5-Dioxo-1-Pyrrolidinyl)Amino}-3-Sulfopropanoic Acid

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Properties Simple | Detailed

Formula C14H20N2O9S2
IUPAC Name (3r)-3-[(3-acetylsulfanyl-3-methyl-butanoyl)-(2,5-dioxopyrrolidin-1-yl)amino]-3-sulfo-propanoic acid
Molecular Mass 424.447 g·mol−1
Heat of Formation -1594.2 ± 16.7 kJ·mol−1
Dipole Moment 5.68 ± 1.08 D
Volume 443.45 Å 3
Surface Area 339.64 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy -0.36 ± eV
Point Group Symmetry C1
Synonyms
  • (3r)-3-[(2,5-dioxopyrrolidin-1-yl)-(3-ethanoylsulfanyl-3-methyl-butanoyl)amino]-3-sulfo-propanoic acid
  • (3r)-3-[(3-acetylsulfanyl-3-methyl-butanoyl)-(2,5-dioxopyrrolidin-1-yl)amino]-3-sulfo-propanoic acid
  • (3r)-3-[(3-acetylsulfanyl-3-methylbutanoyl)-(2,5-dioxopyrrolidin-1-yl)amino]-3-sulfopropanoic acid
  • (3r)-3-[[3-(acetylthio)-3-methyl-1-oxobutyl]-(2,5-dioxo-1-pyrrolidinyl)amino]-3-sulfopropanoic acid
  • (3r)-3-[[3-(acetylthio)-3-methyl-butanoyl]-succinimido-amino]-3-sulfo-propionic acid
  • beta-alanine, n-(3-(acetylthio)-3-methyl-1-oxobutyl)-, anhydride with 1-hydroxy-2,5-dioxo-3-pyrrolidinesulfonic acid
  • satmbba
  • sulfosuccinimidyl-n-(3-(acetylthio)-3-methylbutyryl)-beta-alanine
CAS Number(s)
  • 131068-49-0
InChIKey SPIFUBACRDHOKS-GFCCVEGCSA-N
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