(2S)-[(1S,3S,4S,5R,8R)-2,4,5,8-Tetrahydroxy-7-Oxa-2-Azabicyclo[3.2.1]Oct-3-Yl](L-Tyrosylamino)Acetic Acid

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Properties Simple | Detailed

Formula C17H23N3O9
IUPAC Name (2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(1s,3s,4s,5r,8r)-2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl]acetic acid
Molecular Mass 413.379 g·mol−1
Heat of Formation -1419.0 ± 16.7 kJ·mol−1
Dipole Moment 2.99 ± 1.08 D
Volume 461.46 Å 3
Surface Area 363.03 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy -0.24 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-2-[(1r,2s,3s,5s,8r)-1,2,4,8-tetrahydroxy-6-oxa-4-azabicyclo[3.2.1]octan-3-yl]acetic acid
  • (2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(1r,2s,3s,5s,8r)-1,2,4,8-tetrahydroxy-6-oxa-4-azabicyclo[3.2.1]octan-3-yl]acetic acid
  • (2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(1r,2s,3s,5s,8r)-1,2,4,8-tetrahydroxy-6-oxa-4-azabicyclo[3.2.1]octan-3-yl]ethanoic acid
  • [2-amino-3-(4-hydroxy-phenyl)-propionylamino]- (2,4,5,8-tetrahydroxy-7-oxa-2-aza-bicyclo[3.2.1]oct-3-yl)- acetic acid
  • sb-219383
InChIKey JOBDOAKLPNMGKV-OEUXZGCXSA-N
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