N-(3-Methyl-3-Sulfanylbutanoyl)-β-Alanine

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Properties Simple | Detailed

Formula C8H15NO3S
IUPAC Name 3-[(3-methyl-3-sulfanyl-butanoyl)amino]propanoic acid
Molecular Mass 205.275 g·mol−1
Heat of Formation -692.1 ± 16.7 kJ·mol−1
Dipole Moment 3.84 ± 1.08 D
Volume 251.86 Å 3
Surface Area 224.95 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy 2.65 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(3-mercapto-3-methyl-1-oxobutyl)amino]propanoic acid
  • 3-[(3-mercapto-3-methyl-butanoyl)amino]propionic acid
  • 3-[(3-methyl-3-sulfanylbutanoyl)amino]propanoic acid
  • 3-tmba
  • beta-alanine, n-(3-mercapto-3-methyl-1-oxobutyl)-
  • n-(3-mercapto-3-methyl-1-oxobutyl)-beta-alanine
  • n-(3-mercapto-3-methylbutyryl)-beta-alanine
CAS Number(s)
  • 131068-51-4
InChIKey QMPIELCZGATVNY-UHFFFAOYSA-N
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