3-[5-{[5-(Aminomethyl)-3-(2-Carboxyethyl)-4-(Carboxymethyl)-1H-Pyrrol-2-Yl]Methyl}-4-(Carboxymethyl)-1H-Pyrrol-3-Yl]Propanoic Acid

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Formula C20H25N3O8
IUPAC Name 3-[5-[[5-(aminomethyl)-3-(2-carboxyethyl)-4-(carboxymethyl)pyrrol-1-ium-2-ylium-2-yl]methyl]-4-(carboxymethyl)pyrrol-1-ium-5-ylium-3-yl]propanoic acid
Molecular Mass 435.428 g·mol−1
Heat of Formation -1553.0 ± 16.7 kJ·mol−1
Dipole Moment 7.42 ± 1.08 D
Volume 505.97 Å 3
Surface Area 402.74 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy 0.35 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-pyrrole-3-propanoic acid, 5-(aminomethyl)-2-((4-(2-carboxyethyl)-3-(carboxymethyl)-1h-pyrrol-2-yl)methyl)-4-(carboxymethyl)-
  • 3-[5-(aminomethyl)-2-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1h-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1h-pyrrol-3-yl]propanoic acid
  • 3-[5-(aminomethyl)-2-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1h-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1h-pyrrol-3-yl]propionic acid
  • pyrromethane cofactor
CAS Number(s)
  • 29261-13-0
InChIKey VBVFYFROBGFPFB-UHFFFAOYSA-N
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