(2R)-2-(1-{[(2R)-2-Acetamido-2-Carboxyethyl]Sulfanyl}-2H-Isoindol-2-Yl)-3-Methylbutanoic Acid

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Properties Simple | Detailed

Formula C18H22N2O5S
IUPAC Name (2r)-2-[1-[(2r)-2-acetamido-2-carboxy-ethyl]sulfanylisoindol-2-ium-2-yl]-3-methyl-butanoic acid
Molecular Mass 378.443 g·mol−1
Heat of Formation -869.4 ± 16.7 kJ·mol−1
Dipole Moment 2.69 ± 1.08 D
Volume 438.3 Å 3
Surface Area 333.56 Å 2
HOMO Energy -8.41 ± 0.55 eV
LUMO Energy -0.80 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[1-[(2r)-2-acetamido-3-hydroxy-3-oxo-propyl]sulfanylisoindol-2-yl]-3-methyl-butanoic acid
  • (2r)-2-[1-[(2r)-2-acetamido-3-hydroxy-3-oxopropyl]sulfanylisoindol-2-yl]-3-methylbutanoic acid
  • (2r)-2-[1-[[(2r)-2-acetamido-3-hydroxy-3-keto-propyl]thio]isoindol-2-yl]-3-methyl-butyric acid
  • (2r)-2-[1-[[(2r)-2-acetamido-3-hydroxy-3-oxopropyl]thio]-2-isoindolyl]-3-methylbutanoic acid
  • cmpi-accys
  • s-(2-(1-carboxy-2-methylpropyl)isoindole-1-yl)-n-acetylcysteine
CAS Number(s)
  • 126478-70-4
InChIKey DLQUETFHQQTKAC-LSDHHAIUSA-N
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