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

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Properties Simple | Detailed

Formula C12H20N2O8
IUPAC Name (2s)-1-[(2s,3s)-3-carboxy-3-[[(3s)-3-carboxy-3-hydroxy-propyl]amino]-2-hydroxy-propyl]azetidine-2-carboxylic acid
Molecular Mass 320.296 g·mol−1
Heat of Formation -1468.5 ± 16.7 kJ·mol−1
Dipole Moment 2.62 ± 1.08 D
Volume 368.56 Å 3
Surface Area 315.61 Å 2
HOMO Energy -9.51 ± 0.55 eV
LUMO Energy 0.40 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-1-[(2s,3s)-3-[[(3s)-3,4-dihydroxy-4-keto-butyl]amino]-2,4-dihydroxy-4-keto-butyl]azetidine-2-carboxylic acid
  • (2s)-1-[(2s,3s)-3-[[(3s)-3,4-dihydroxy-4-oxo-butyl]amino]-2,4-dihydroxy-4-oxo-butyl]azetidine-2-carboxylic acid
  • (2s)-1-[(2s,3s)-3-[[(3s)-3,4-dihydroxy-4-oxobutyl]amino]-2,4-dihydroxy-4-oxobutyl]-2-azetidinecarboxylic acid
  • (2s)-1-[(2s,3s)-3-[[(3s)-3,4-dihydroxy-4-oxobutyl]amino]-2,4-dihydroxy-4-oxobutyl]azetidine-2-carboxylic acid
  • 4-[(2s)-2-carboxyazetidin-1-yl]-n-[(3s)-3-carboxy-3-hydroxypropyl]-l-allothreonine
  • mugineic acid
CAS Number(s)
  • 69199-37-7
InChIKey GJRGEVKCJPPZIT-JBDRJPRFSA-N
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