S-[2-({N-[(2R)-2,4-Dihydroxy-3,3-Dimethylbutanoyl]-β-Alanyl}Amino)Ethyl] (3S)-3-Hydroxybutanethioate

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Formula C15H28N2O6S
IUPAC Name s-[2-[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (3s)-3-hydroxybutanethioate
Molecular Mass 364.458 g·mol−1
Heat of Formation -1273.4 ± 16.7 kJ·mol−1
Dipole Moment 4.61 ± 1.08 D
Volume 455.57 Å 3
Surface Area 348.84 Å 2
HOMO Energy -9.50 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-3-hydroxybutanethioic acid s-[2-[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester
  • (3s)-3-hydroxybutanethioic acid s-[2-[[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester
  • 3-hbptt
  • 3-hydroxybutyrylpantetheine
  • s-[2-[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (3s)-3-hydroxybutanethioate
CAS Number(s)
  • 120497-19-0
InChIKey NWWCNMDNUHGBRK-GWCFXTLKSA-N
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