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

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Properties Simple | Detailed

Formula C14H17NO5S
IUPAC Name (2r)-2-[[(2r)-2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]propanoic acid
Molecular Mass 311.353 g·mol−1
Heat of Formation -781.1 ± 16.7 kJ·mol−1
Dipole Moment 4.80 ± 1.08 D
Volume 364.13 Å 3
Surface Area 312.94 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy -0.34 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[[(2r)-2-(1,3-benzodioxol-5-ylmethyl)-3-mercapto-1-oxopropyl]amino]propanoic acid
  • (2r)-2-[[(2r)-2-(1,3-benzodioxol-5-ylmethyl)-3-mercapto-propanoyl]amino]propionic acid
  • (2r)-2-[[(2r)-2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-propanoyl]amino]propanoic acid
  • aladotrilat
  • l-alanine, n-((2s)-3-(1,3-benzodioxol-5-yl)-2-(mercaptomethyl)-1-oxopropyl)-
  • n-(3-(3,4-methylenedioxyphenyl)-2-mercaptomethyl-1-oxopropyl)-alanine
CAS Number(s)
  • 135038-59-4
InChIKey TXSINLUUGRGAJO-SCZZXKLOSA-N
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