2,2'-[{4-[N-(4-Carbamimidoylbenzoyl)-N-Methylglycyl]-1,2-Phenylene}Bis(Oxy)]Diacetic Acid

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Properties Simple | Detailed

Formula C21H24N3O8
IUPAC Name [azaniumylidene-[4-[[2-[3-(carboxymethoxy)-4-methoxy-phenyl]-2-oxo-ethyl]-methyl-carbamoyl]phenyl]methyl]azanide; formic acid
Molecular Mass 446.431 g·mol−1
Heat of Formation -888.9 ± 16.7 kJ·mol−1
Dipole Moment 6.44 ± 1.08 D
Volume 502.35 Å 3
Surface Area 378.52 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy -1.23 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[5-[2-[(4-amidinobenzoyl)-methyl-amino]acetyl]-2-(carboxymethyloxy)phenoxy]acetic acid
  • 2-[5-[2-[(4-carbamimidoylbenzoyl)-methyl-amino]acetyl]-2-(carboxymethyloxy)phenoxy]acetic acid
  • 2-[5-[2-[(4-carbamimidoylbenzoyl)-methylamino]acetyl]-2-(carboxymethyloxy)phenoxy]acetic acid
  • 2-[5-[2-[(4-carbamimidoylphenyl)carbonyl-methyl-amino]ethanoyl]-2-(carboxymethyloxy)phenoxy]ethanoic acid
  • 2-[5-[2-[[(4-carbamimidoylphenyl)-oxomethyl]-methylamino]-1-oxoethyl]-2-(carboxymethyloxy)phenoxy]acetic acid
InChIKey ZCCMELPMDDSRHL-UHFFFAOYSA-N
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