4-{[(2R)-4-(β-D-Glucopyranosyloxy)-2-Hydroxy-3,3-Dimethylbutanoyl]Amino}Butanoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C16H29NO10
IUPAC Name 4-[[(2r)-2-hydroxy-3,3-dimethyl-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanoyl]amino]butanoic acid
Molecular Mass 395.402 g·mol−1
Heat of Formation -2051.9 ± 16.7 kJ·mol−1
Dipole Moment 4.53 ± 1.08 D
Volume 455.63 Å 3
Surface Area 340.6 Å 2
HOMO Energy -9.71 ± 0.55 eV
LUMO Energy 0.93 ± eV
Point Group Symmetry C1
Synonyms
  • 4'-o-(beta-d-glucopyranosyl)-d-hopantenic acid
  • 4-[[(2r)-2-hydroxy-3,3-dimethyl-1-oxo-4-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]butyl]amino]butanoic acid
  • 4-[[(2r)-2-hydroxy-3,3-dimethyl-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-butanoyl]amino]butanoic acid
  • 4-[[(2r)-2-hydroxy-3,3-dimethyl-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]butanoic acid
  • 4-[[(2r)-2-hydroxy-3,3-dimethyl-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanoyl]amino]butanoic acid
  • 4-[[(2r)-2-hydroxy-3,3-dimethyl-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-butanoyl]amino]butyric acid
  • hopabeta-glucoside
  • hopantenic acid glucoside
CAS Number(s)
  • 106083-70-9
InChIKey FFLBVZWAGYJUDM-ZCBWMVENSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N