(2R)-2-{[(Benzoylamino)Acetyl]Amino}-6-({[(2R,3S,4R,5R)-2,3,4,5-Tetrahydroxytetrahydro-2H-Pyran-2-Yl]Methyl}Amino)Hexanoic Acid

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Properties Simple | Detailed

Formula C21H31N3O9
IUPAC Name (2r)-2-[(2-benzamidoacetyl)amino]-6-[[(2r,3s,4r,5r)-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylamino]hexanoic acid
Molecular Mass 469.486 g·mol−1
Heat of Formation -1654.9 ± 16.7 kJ·mol−1
Dipole Moment 6.77 ± 1.08 D
Volume 560.53 Å 3
Surface Area 432.79 Å 2
HOMO Energy -9.37 ± 0.55 eV
LUMO Energy -0.24 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[2-(phenylcarbonylamino)ethanoylamino]-6-[[(2r,3s,4r,5r)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid
  • (2r)-2-[[1-oxo-2-[(oxo-phenylmethyl)amino]ethyl]amino]-6-[[(2r,3s,4r,5r)-2,3,4,5-tetrahydroxy-2-tetrahydropyranyl]methylamino]hexanoic acid
  • (2r)-2-[[2-(benzoylamino)acetyl]amino]-6-[[(2r,3s,4r,5r)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid
  • (2r)-2-[[2-(benzoylamino)acetyl]amino]-6-[[(2r,3s,4r,5r)-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylamino]hexanoic acid
  • n(epsilon)-(1-deoxyfructos-1-yl)hippuryllysine
  • n(epsilon)-1-deoxy-d-fructos-1-yl-hippuryl-lysine
  • ndfhl
CAS Number(s)
  • 139950-87-1
InChIKey DJDWCZDCENIWRI-WEAZEUSYSA-N
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