Bms 180291-02

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Properties Simple | Detailed

Formula C25H33N2O5
IUPAC Name 3-[2-[[(1s,2r,3s,4r)-3-[4-(pentylcarbamoyl)-5h-oxazol-3-ium-5-id-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
Molecular Mass 441.540 g·mol−1
Heat of Formation -806.8 ± 16.7 kJ·mol−1
Dipole Moment 3.87 ± 1.08 D
Volume 543.38 Å 3
Surface Area 445.62 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy 2.77 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[2-[[(1s,4r,5s,6r)-5-[4-(amylcarbamoyl)oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-6-yl]methyl]phenyl]propionic acid
  • 3-[2-[[(1s,4r,5s,6r)-5-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-6-yl]methyl]phenyl]propanoic acid
  • 3-[2-[[(1s,4r,5s,6r)-5-[4-(pentylcarbamoyl)oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-6-yl]methyl]phenyl]propanoic acid
  • 3-[2-[[(1s,4r,5s,6r)-5-[4-[oxo-(pentylamino)methyl]-2-oxazolyl]-7-oxabicyclo[2.2.1]heptan-6-yl]methyl]phenyl]propanoic acid
InChIKey BBPRUNPUJIUXSE-DXKRWKNPSA-N
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