Benzyl N-[(2R)-3-(1,3-Benzodioxol-5-Yl)-2-(Sulfanylmethyl)Propanoyl]-D-Alaninate

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Properties Simple | Detailed

Formula C21H23NO5S
IUPAC Name benzyl (2r)-2-[[(2r)-2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]propanoate
Molecular Mass 401.476 g·mol−1
Heat of Formation -692.6 ± 16.7 kJ·mol−1
Dipole Moment 5.39 ± 1.08 D
Volume 475.16 Å 3
Surface Area 357.75 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy -0.29 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[[(2r)-2-(1,3-benzodioxol-5-ylmethyl)-3-mercapto-1-oxopropyl]amino]propanoic acid phenylmethyl ester
  • (2r)-2-[[(2r)-2-(1,3-benzodioxol-5-ylmethyl)-3-mercapto-propanoyl]amino]propionic acid benzyl ester
  • aladotril
  • bp 1137
  • l-alanine, n-((2s)-3-(1,3-benzodioxol-5-yl)-2-(mercaptomethyl)-1-oxopropyl)-, phenylmethyl ester
  • phenylmethyl (2r)-2-[[(2r)-2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]propanoate
  • phenylmethyl (2r)-2-[[(2r)-2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]propanoate
CAS Number(s)
  • 173429-64-6
InChIKey JHQKLXNTEQHOHI-PBHICJAKSA-N
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