3-{[2-({N-[(2R)-2,4-Dihydroxy-3,3-Dimethylbutanoyl]-β-Alanyl}Amino)Ethyl]Sulfanyl}-2-Oxopropanoic Acid

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Formula C14H24N2O7S
IUPAC Name 3-[2-[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxo-propanoic acid
Molecular Mass 364.415 g·mol−1
Heat of Formation -1368.3 ± 16.7 kJ·mol−1
Dipole Moment 7.38 ± 1.08 D
Volume 433.81 Å 3
Surface Area 333.22 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -1.09 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[2-[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxo-propanoic acid
  • 3-[2-[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylthio]-2-keto-propionic acid
  • 3-[2-[[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylthio]-2-oxopropanoic acid
  • pantetheine-3-pyruvate
  • propanoic acid, 3-((2-((3-((2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-1-oxopropyl)amino)ethyl)thio)-2-oxo-, (r)-
CAS Number(s)
  • 89648-14-6
InChIKey DEOWJOKPBNHRSS-NSHDSACASA-N
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