1-[(2S,3R)-3-(Acetylsulfanyl)-2-Methyl-4-Oxo-4-Phenylbutanoyl]-L-Proline

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Formula C18H21NO5S
IUPAC Name (2s)-1-[(2s,3r)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenyl-butanoyl]pyrrolidine-2-carboxylic acid
Molecular Mass 363.428 g·mol−1
Heat of Formation -817.9 ± 16.7 kJ·mol−1
Dipole Moment 4.51 ± 1.08 D
Volume 432.94 Å 3
Surface Area 340.46 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy -0.62 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-1-[(2s,3r)-3-(acetylthio)-2-methyl-1,4-dioxo-4-phenylbutyl]-2-pyrrolidinecarboxylic acid
  • (2s)-1-[(2s,3r)-3-(acetylthio)-4-keto-2-methyl-4-phenyl-butanoyl]proline
  • (2s)-1-[(2s,3r)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenyl-butanoyl]pyrrolidine-2-carboxylic acid
  • (2s)-1-[(2s,3r)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid
  • (2s)-1-[(2s,3r)-3-ethanoylsulfanyl-2-methyl-4-oxo-4-phenyl-butanoyl]pyrrolidine-2-carboxylic acid
InChIKey FLRNAFWKDUMBPC-DIOULYMOSA-N
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