N-[(2S)-2,4-Dihydroxy-3,3-Dimethylbutanoyl]-β-Alanine

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Properties Simple | Detailed

Formula C9H17NO5
IUPAC Name 3-[[(2s)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid
Molecular Mass 219.235 g·mol−1
Heat of Formation -1063.7 ± 16.7 kJ·mol−1
Dipole Moment 4.40 ± 1.08 D
Volume 267.16 Å 3
Surface Area 232.83 Å 2
HOMO Energy -10.24 ± 0.55 eV
LUMO Energy 0.40 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[(2s)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]propanoic acid
  • 3-[[(2s)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid
  • 3-[[(2s)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionic acid
InChIKey GHOKWGTUZJEAQD-SSDOTTSWSA-N
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