Butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-Tetrahydroxy-4-(Hydroxymethyl)-2-Piperidinyl](L-Tyrosylamino)Acetate

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Formula C21H34N3O9+
IUPAC Name butyl (2s)-2-[[(2s)-2-amino-3-(4-oxocyclohexa-2,5-dien-1-yl)propanoyl]amino]-2-[(1s,2s,3s,4s,5s)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)-2-piperidyl]acetate
Molecular Mass 472.509 g·mol−1
Heat of Formation -1582.5 ± 16.7 kJ·mol−1
Dipole Moment 5.16 ± 1.08 D
Volume 553.37 Å 3
Surface Area 460.56 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy 0.01 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-2-[(2s,3s,4s,5s)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)-2-piperidinyl]acetic acid butyl ester
  • (2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(2s,3s,4s,5s)-1,3,4,5-tetrahydroxy-4-methylol-2-piperidyl]acetic acid butyl ester
  • [2-amino-3-(4-hydroxy-phenyl)-propionylamino]-(1,3,4,5-tetrahydroxy-4-hydroxymethyl-piperidin-2-yl)- acetic acid butyl ester
  • butyl (2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(2s,3s,4s,5s)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)-2-piperidyl]acetate
  • butyl (2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(2s,3s,4s,5s)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl]acetate
  • butyl (2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(2s,3s,4s,5s)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl]ethanoate
  • sb-243545
InChIKey IPZUTNGJHRAITA-FULAYSDLSA-N
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