3-{[(1R)-1-(4-Fluorophenyl)Ethyl]Carbamoyl}-5-[Methyl(Methylsulfonyl)Amino]Benzyl α-Methyl-D-Phenylalaninate

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Formula C28H32FN3O5S
IUPAC Name [3-[[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]methyl (2r)-2-amino-2-methyl-3-phenyl-propanoate
Molecular Mass 541.634 g·mol−1
Heat of Formation -888.6 ± 16.7 kJ·mol−1
Dipole Moment 3.21 ± 1.08 D
Volume 635.05 Å 3
Surface Area 515.35 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy -0.92 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-amino-2-methyl-3-phenyl-propionic acid [3-[[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(mesyl-methyl-amino)benzyl] ester
  • (2r)-2-amino-2-methyl-3-phenylpropanoic acid [3-[[[(1r)-1-(4-fluorophenyl)ethyl]amino]-oxomethyl]-5-(methyl-methylsulfonylamino)phenyl]methyl ester
  • [3-[[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(methyl-methylsulfonyl-amino)phenyl]methyl (2r)-2-amino-2-methyl-3-phenyl-propanoate
InChIKey PTQRJCCBUDSHTQ-WHLCRQNOSA-N
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