N-[(2R)-2-Hydroxy-3,3-Dimethyl-4-(Phosphonooxy)Butanoyl]-β-Alanine

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Properties Simple | Detailed

Formula C9H18NO8P
IUPAC Name 3-[[(2r)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoic acid
Molecular Mass 299.215 g·mol−1
Heat of Formation -1892.2 ± 16.7 kJ·mol−1
Dipole Moment 5.33 ± 1.08 D
Volume 334.63 Å 3
Surface Area 289.4 Å 2
HOMO Energy -10.19 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • (r)-4'-phosphopantothenic acid
  • (r)-n-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-beta-alanine
  • 3-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoic acid
  • 3-[[(2r)-2-hydroxy-3,3-dimethyl-1-oxo-4-phosphonooxybutyl]amino]propanoic acid
  • 3-[[(2r)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoic acid
  • 3-[[(2r)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propionic acid
  • 3-[[(2r)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoic acid
InChIKey XHFVGHPGDLDEQO-ZETCQYMHSA-N
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