Methyl N-[(2-Nitro-1H-Imidazol-1-Yl)Acetyl]-L-Phenylalaninate

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Properties Simple | Detailed

Formula C15H17N4O5
IUPAC Name methyl (2s)-2-[[2-(2-nitro-4h-imidazol-1-ium-4-id-3-yl)acetyl]amino]-3-phenyl-propanoate
Molecular Mass 333.319 g·mol−1
Heat of Formation -289.1 ± 16.7 kJ·mol−1
Dipole Moment 3.71 ± 1.08 D
Volume 387.71 Å 3
Surface Area 325.68 Å 2
HOMO Energy -9.65 ± 0.55 eV
LUMO Energy -1.27 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[2-(2-nitro-1-imidazolyl)-1-oxoethyl]amino]-3-phenylpropanoic acid methyl ester
  • (2s)-2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]-3-phenyl-propionic acid methyl ester
  • l-phenylalanine, n-((2-nitro-1h-imidazol-1-yl)acetyl)-, methyl ester
  • methyl (2s)-2-[2-(2-nitroimidazol-1-yl)ethanoylamino]-3-phenyl-propanoate
  • methyl (2s)-2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]-3-phenyl-propanoate
  • methyl (2s)-2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]-3-phenylpropanoate
  • pk 130
  • pk-130
CAS Number(s)
  • 140448-29-9
InChIKey VQNUUFHSMPUSHU-LBPRGKRZSA-N
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