4-[(2S,3R)-2-Carboxy-3-Hydroxy-1-Azetidinyl]-N-[(3S)-3-Carboxy-3-Hydroxypropyl]-L-Allothreonine

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Properties Simple | Detailed

Formula C12H20N2O9
IUPAC Name (1s,2s,3r)-1-[(2s,3s)-3-carboxy-3-[[(3s)-3-carboxy-3-hydroxy-propyl]amino]-2-hydroxy-propyl]-3-hydroxy-azetidine-2-carboxylic acid
Molecular Mass 336.295 g·mol−1
Heat of Formation -1621.5 ± 16.7 kJ·mol−1
Dipole Moment 3.46 ± 1.08 D
Volume 379.96 Å 3
Surface Area 340.89 Å 2
HOMO Energy -9.74 ± 0.55 eV
LUMO Energy 0.35 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-1-[(2s,3s)-3-[[(3s)-3,4-dihydroxy-4-keto-butyl]amino]-2,4-dihydroxy-4-keto-butyl]-3-hydroxy-azetidine-2-carboxylic acid
  • (2s,3r)-1-[(2s,3s)-3-[[(3s)-3,4-dihydroxy-4-oxo-butyl]amino]-2,4-dihydroxy-4-oxo-butyl]-3-hydroxy-azetidine-2-carboxylic acid
  • (2s,3r)-1-[(2s,3s)-3-[[(3s)-3,4-dihydroxy-4-oxobutyl]amino]-2,4-dihydroxy-4-oxobutyl]-3-hydroxy-2-azetidinecarboxylic acid
  • (2s,3r)-1-[(2s,3s)-3-[[(3s)-3,4-dihydroxy-4-oxobutyl]amino]-2,4-dihydroxy-4-oxobutyl]-3-hydroxyazetidine-2-carboxylic acid
  • 1-azetidinebutanoic acid, 2-carboxy-alpha-((3-carboxy-3-hydroxypropyl)amino)-beta,3-dihydroxy-, (2s-(1(alphar*(r*),betar*),2alpha,3alpha))-
  • 3-hma
  • 3-hydroxymugineic acid
  • 4-[(2s,3r)-2-carboxy-3-hydroxyazetidin-1-yl]-n-[(3s)-3-carboxy-3-hydroxypropyl]-l-allothreonine
CAS Number(s)
  • 74235-23-7
InChIKey QPIOQLJXMZWNFJ-PQFOHKHZSA-N
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