N-[(2S,3R)-3-Phenyl-2-(Sulfanylmethyl)Butanoyl]-L-Alanine

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Properties Simple | Detailed

Formula C14H19NO3S
IUPAC Name (2s)-2-[[(2s,3r)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
Molecular Mass 281.371 g·mol−1
Heat of Formation -555.9 ± 16.7 kJ·mol−1
Dipole Moment 4.95 ± 1.08 D
Volume 352.28 Å 3
Surface Area 300.39 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -0.37 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(2s,3r)-2-(mercaptomethyl)-1-oxo-3-phenylbutyl]amino]propanoic acid
  • (2s)-2-[[(2s,3r)-2-(mercaptomethyl)-3-phenyl-butanoyl]amino]propionic acid
  • (2s)-2-[[(2s,3r)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
  • (s-(r*,s*))-n-(2-(mercaptomethyl)-1-oxo-3-phenylbutyl)-l-alanine
  • n-(2-(mercaptomethyl)-3-phenylbutanoyl)-l-alanine
  • rb-105
CAS Number(s)
  • 155895-89-9
InChIKey ABBSOQIXYPZCKO-NHCYSSNCSA-N
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