Molecule ID: 9547919

IUPAC Name: [[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

Description: The molecule is a substituted L-phenylalanyl-L-phenylalaninamide dipeptide. It is a potent inhibitor of protein tyrosine phosphatase. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is an amino acid amide and a dipeptide.

SMILES: CC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=N)O

SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][Branch1][C][F][Branch1][C][F][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][=N][C][=Branch1][C][=N][O]

InChI: InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: -0.4