2-({3-[(2S)-2-Amino-2-Carboxyethyl]-2,6-Dioxo-3,6-Dihydro-1(2H)-Pyrimidinyl}Methyl)Benzoic Acid

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Properties Simple | Detailed

Formula C15H15N3O6
IUPAC Name 2-[[3-[(2s)-2-amino-2-carboxy-ethyl]-2,6-dioxo-5h-pyrimidin-3-ium-5-id-1-yl]methyl]benzoic acid
Molecular Mass 333.296 g·mol−1
Heat of Formation -932.9 ± 16.7 kJ·mol−1
Dipole Moment 3.18 ± 1.08 D
Volume 372.24 Å 3
Surface Area 307.33 Å 2
HOMO Energy -9.83 ± 0.55 eV
LUMO Energy -0.62 ± eV
Point Group Symmetry C1
Synonyms
  • (s)-1-(2-amino-2-carboxyethyl)-3-(2-carboxybenzyl)pyrimidine-2,4-dione
  • 2-[[3-[(2s)-2-amino-3-hydroxy-3-keto-propyl]-2,6-diketo-pyrimidin-1-yl]methyl]benzoic acid
  • 2-[[3-[(2s)-2-amino-3-hydroxy-3-oxo-propyl]-2,6-dioxo-pyrimidin-1-yl]methyl]benzoic acid
  • 2-[[3-[(2s)-2-amino-3-hydroxy-3-oxopropyl]-2,6-dioxo-1-pyrimidinyl]methyl]benzoic acid
  • 2-[[3-[(2s)-2-amino-3-hydroxy-3-oxopropyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
  • tocris-2079
  • ubc
InChIKey UUIYULWYHDSXHL-NSHDSACASA-N
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