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

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Properties Simple | Detailed

Formula C17H25N3O9
IUPAC Name (2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(1s,2s,3s,4s,5s)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)-2-piperidyl]acetic acid
Molecular Mass 415.395 g·mol−1
Heat of Formation -1487.7 ± 16.7 kJ·mol−1
Dipole Moment 3.94 ± 1.08 D
Volume 468.07 Å 3
Surface Area 376.49 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy 0.07 ± 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
  • (2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(2s,3s,4s,5s)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)-2-piperidyl]acetic acid
  • (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]acetic acid
  • (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]ethanoic acid
  • (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
  • [2-amino-3-(4-hydroxy-phenyl)-propionylamino]-(1,3,4,5-tetrahydroxy-4-hydroxymethyl-piperidin-2-yl)- acetic acid
  • sb-239629
InChIKey YNVYTCBBBGXDHW-NCBDHNCWSA-N
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