3-{(1R)-1-[{(2S)-2-Hydroxy-3-[Hydroxy(4-Methoxybenzyl)Phosphoryl]Propyl}(Methyl)Amino]Ethyl}Benzoic Acid

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Formula C21H28NO6P
IUPAC Name 3-[(1r)-1-[[(2s)-2-hydroxy-3-[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]propyl]-methyl-amino]ethyl]benzoic acid
Molecular Mass 421.424 g·mol−1
Heat of Formation -1165.8 ± 16.7 kJ·mol−1
Dipole Moment 3.80 ± 1.08 D
Volume 504.87 Å 3
Surface Area 370.13 Å 2
HOMO Energy -8.50 ± 0.55 eV
LUMO Energy 2.21 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(1r)-1-[[(2s)-2-hydroxy-3-[hydroxy-(4-methoxybenzyl)phosphoryl]propyl]-methyl-amino]ethyl]benzoic acid
  • 3-[(1r)-1-[[(2s)-2-hydroxy-3-[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]propyl]-methyl-amino]ethyl]benzoic acid
  • 3-[(1r)-1-[[(2s)-2-hydroxy-3-[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]propyl]-methylamino]ethyl]benzoic acid
CAS Number(s)
  • 10-31-1
InChIKey AKUSEWDIEMJQBM-BEFAXECRSA-N
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