(2S)-2-Amino-2-Benzyl-3-Hydroxypropyl 3-{[(1R)-1-(4-Fluorophenyl)Ethyl]Carbamoyl}-5-[Methyl(Methylsulfonyl)Amino]Benzoate

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Properties Simple | Detailed

Formula C28H32FN3O6S
IUPAC Name [(2s)-2-amino-2-benzyl-3-hydroxy-propyl] 3-[[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
Molecular Mass 557.634 g·mol−1
Heat of Formation -1048.7 ± 16.7 kJ·mol−1
Dipole Moment 2.23 ± 1.08 D
Volume 661.76 Å 3
Surface Area 485.54 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy -0.91 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(mesyl-methyl-amino)benzoic acid [(2s)-2-amino-2-(benzyl)-3-hydroxy-propyl] ester
  • 3-[[[(1r)-1-(4-fluorophenyl)ethyl]amino]-oxomethyl]-5-(methyl-methylsulfonylamino)benzoic acid [(2s)-2-amino-2-(hydroxymethyl)-3-phenylpropyl] ester
  • [(2s)-2-amino-2-(hydroxymethyl)-3-phenyl-propyl] 3-[[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(methyl-methylsulfonyl-amino)benzoate
  • [(2s)-2-amino-2-(hydroxymethyl)-3-phenylpropyl] 3-[[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(methyl-methylsulfonylamino)benzoate
  • i03
InChIKey JVYHUOIVVLDSHT-GDJIYFAZSA-N
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