N-[(1S)-1-Carboxy-3-Methylbutyl]-3-(3,5-Dichlorobenzyl)-L-Histidine

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Properties Simple | Detailed

Formula C19H23Cl2N3O4
IUPAC Name (2s)-2-[[(1s)-1-carboxy-2-[1-[(3,5-dichlorophenyl)methyl]-4h-imidazol-1-ium-4-ylium-5-yl]ethyl]amino]-4-methyl-pentanoic acid
Molecular Mass 428.310 g·mol−1
Heat of Formation -705.9 ± 16.7 kJ·mol−1
Dipole Moment 5.77 ± 1.08 D
Volume 493.36 Å 3
Surface Area 374.8 Å 2
HOMO Energy -9.35 ± 0.55 eV
LUMO Energy 2.02 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(1s)-1-[[3-(3,5-dichlorobenzyl)imidazol-4-yl]methyl]-2-hydroxy-2-keto-ethyl]amino]-4-methyl-valeric acid
  • (2s)-2-[[(1s)-1-[[3-[(3,5-dichlorophenyl)methyl]-4-imidazolyl]methyl]-2-hydroxy-2-oxoethyl]amino]-4-methylpentanoic acid
  • (2s)-2-[[(1s)-1-[[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]methyl]-2-hydroxy-2-oxo-ethyl]amino]-4-methyl-pentanoic acid
  • (2s)-2-[[(2s)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-hydroxy-1-oxo-propan-2-yl]amino]-4-methyl-pentanoic acid
  • (s,s)-2-{1-carboxy-2-[3-(3,5-dichloro-benzyl)-3h-imidazol-4-yl]-ethylamino}-4-methyl-pentanoic acid
  • mln-4760
  • xx5
InChIKey NTCCRGGIJNDEAB-IRXDYDNUSA-N
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Elements H C Cl O N