N-[(1S,2R)-1-(L-Asparaginylamino)-1-Carboxy-2-Propanyl]-L-Histidine

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Properties Simple | Detailed

Formula C14H22N6O6
IUPAC Name (2s,3r)-3-[[(1s)-1-carboxy-2-imidazol-3-ium-4-ylium-4-yl-ethyl]amino]-2-[[(2s)-2,4-diamino-4-oxo-butanoyl]amino]butanoic acid
Molecular Mass 370.361 g·mol−1
Heat of Formation -1010.7 ± 16.7 kJ·mol−1
Dipole Moment 5.41 ± 1.08 D
Volume 433.21 Å 3
Surface Area 372.86 Å 2
HOMO Energy -9.47 ± 0.55 eV
LUMO Energy 0.26 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-2-[[(2s)-2,4-diamino-1,4-dioxobutyl]amino]-3-[[(1s)-2-hydroxy-1-(3h-imidazol-4-ylmethyl)-2-oxoethyl]amino]butanoic acid
  • (2s,3r)-2-[[(2s)-2,4-diamino-4-keto-butanoyl]amino]-3-[[(1s)-2-hydroxy-1-(3h-imidazol-4-ylmethyl)-2-keto-ethyl]amino]butyric acid
  • (2s,3r)-2-[[(2s)-2,4-diamino-4-oxo-butanoyl]amino]-3-[[(1s)-2-hydroxy-1-(3h-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]butanoic acid
  • (2s,3r)-2-[[(2s)-2,4-diamino-4-oxo-butanoyl]amino]-3-[[(2s)-1-hydroxy-3-(3h-imidazol-4-yl)-1-oxo-propan-2-yl]amino]butanoic acid
  • (2s,3r)-2-[[(2s)-2,4-diamino-4-oxobutanoyl]amino]-3-[[(2s)-1-hydroxy-3-(3h-imidazol-4-yl)-1-oxopropan-2-yl]amino]butanoic acid
  • bmy 28700
  • butanoic acid, l-asparaginyl-n3-(1-carboxy-2-(1h-imidazol-4-yl)ethyl)-l-threo-2,3-diamino-, (s)-
  • butanoic acid, l-asparaginyl-nbeta-(1-carboxy-2-(1h-imidazol-4-yl)ethyl)-l-threo-alpha,beta-diamino-, (s)-
  • fr 900490
  • fr-900490
  • l-histidine, n-((1r,2s)-2-carboxy-2-(((2s)-2,4-diamino-1,4-dioxobutyl)amino)-1-methylethyl)-
CAS Number(s)
  • 105424-59-7
InChIKey SJMNSEOOTVHHOW-PBCZWWQYSA-N
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