L-α-Aspartyl-N-[(2S)-3-(1H-Imidazol-5-Yl)-2-(Methylamino)Propanoyl]-L-Alaninamide

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Properties Simple | Detailed

Formula C14H22N6O5
IUPAC Name (3s)-3-amino-4-[[(1s)-2-[[(2s)-3-imidazol-3-ium-4-ylium-4-yl-2-(methylamino)propanoyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid
Molecular Mass 354.362 g·mol−1
Heat of Formation -767.6 ± 16.7 kJ·mol−1
Dipole Moment 5.04 ± 1.08 D
Volume 424.49 Å 3
Surface Area 367.97 Å 2
HOMO Energy -9.49 ± 0.55 eV
LUMO Energy 0.36 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-3-amino-4-[[(1s)-2-[[(2s)-3-(3h-imidazol-4-yl)-2-methylamino-1-oxopropyl]amino]-1-methyl-2-oxoethyl]amino]-4-oxobutanoic acid
  • (3s)-3-amino-4-[[(1s)-2-[[(2s)-3-(3h-imidazol-4-yl)-2-methylamino-propanoyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid
  • (3s)-3-amino-4-[[(1s)-2-[[(2s)-3-(3h-imidazol-4-yl)-2-methylamino-propanoyl]amino]-2-keto-1-methyl-ethyl]amino]-4-keto-butyric acid
  • (3s)-3-amino-4-[[(2s)-1-[[(2s)-3-(3h-imidazol-4-yl)-2-methylamino-propanoyl]amino]-1-oxo-propan-2-yl]amino]-4-oxo-butanoic acid
  • (3s)-3-amino-4-[[(2s)-1-[[(2s)-3-(3h-imidazol-4-yl)-2-methylaminopropanoyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
  • asp-ala-his-n-methylamide
  • l-aspartyl-l-alanyl-histidine-n-methylamide
CAS Number(s)
  • 66277-14-3
InChIKey ASXVIMLMKBBXCK-HGNGGELXSA-N
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