Benzyl N-[(2S)-2-(Acetylsulfanyl)-3-(1,3-Benzodioxol-5-Yl)-2-Methylpropanoyl]-L-Alaninate

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Properties Simple | Detailed

Formula C23H25NO6S
IUPAC Name benzyl (2s)-2-[[(2s)-2-acetylsulfanyl-3-(1,3-benzodioxol-5-yl)-2-methyl-propanoyl]amino]propanoate
Molecular Mass 443.513 g·mol−1
Heat of Formation -860.9 ± 16.7 kJ·mol−1
Dipole Moment 5.04 ± 1.08 D
Volume 520.85 Å 3
Surface Area 398.34 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(2s)-2-(acetylthio)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxopropyl]amino]propanoic acid phenylmethyl ester
  • (2s)-2-[[(2s)-2-(acetylthio)-3-(1,3-benzodioxol-5-yl)-2-methyl-propanoyl]amino]propionic acid benzyl ester
  • alatriopril
  • fasidotril
  • l-alanine, n-(3-(acetylthio)-2-(1,3-benzodioxol-5-ylmethyl)-1-oxopropyl)-, phenylmethyl ester, (s)-
  • n-(3-(3,4-methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxopropyl)-(s)-alanine benzyl ester
  • phenylmethyl (2s)-2-[[(2s)-2-acetylsulfanyl-3-(1,3-benzodioxol-5-yl)-2-methyl-propanoyl]amino]propanoate
  • phenylmethyl (2s)-2-[[(2s)-2-acetylsulfanyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]propanoate
  • phenylmethyl (2s)-2-[[(2s)-3-(1,3-benzodioxol-5-yl)-2-ethanoylsulfanyl-2-methyl-propanoyl]amino]propanoate
CAS Number(s)
  • 135038-57-2
InChIKey HJUXZNGHXWIRNF-WNSKOXEYSA-N
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