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

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Properties Simple | Detailed

Formula C18H21NO5S
IUPAC Name (2s)-1-[(2r,3s)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenyl-butanoyl]pyrrolidine-2-carboxylic acid
Molecular Mass 363.428 g·mol−1
Heat of Formation -823.8 ± 16.7 kJ·mol−1
Dipole Moment 5.48 ± 1.08 D
Volume 421.02 Å 3
Surface Area 341.19 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-1-[(2r,3s)-3-(acetylthio)-2-methyl-1,4-dioxo-4-phenylbutyl]-2-pyrrolidinecarboxylic acid
  • (2s)-1-[(2r,3s)-3-(acetylthio)-4-keto-2-methyl-4-phenyl-butanoyl]proline
  • (2s)-1-[(2r,3s)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenyl-butanoyl]pyrrolidine-2-carboxylic acid
  • (2s)-1-[(2r,3s)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid
  • (2s)-1-[(2r,3s)-3-ethanoylsulfanyl-2-methyl-4-oxo-4-phenyl-butanoyl]pyrrolidine-2-carboxylic acid
  • 1-((3-acetylthio)-3-benzoyl-2-methylpropionyl)-l-proline
  • cl 242817
  • cl-242817
  • l-proline, 1-(3-(acetylthio)-2-methyl-1,4-dioxo-4-phenylbutyl)-, (s-(r*,s*))-
CAS Number(s)
  • 86709-48-0
InChIKey FLRNAFWKDUMBPC-PJODQICGSA-N
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