About 2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 151394079) has the molecular formula C27H25F4NO3
and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid |
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| PubChem CID | 151394079 |
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| Molecular Formula | C27H25F4NO3 |
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| Molecular Weight | 487.49 g/mol |
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| Exact Mass | 487.18 |
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| IUPAC Name | 2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid |
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| SMILES | Cc1c(/C=C/c2cc(CNC(C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1F |
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| InChI | InChI=1S/C27H25F4NO3/c1-17-19(6-5-8-21(17)22-7-3-4-9-24(22)28)11-12-20-14-18(10-13-23(20)27(29,30)31)15-32-26(2,16-33)25(34)35/h3-14,32-33H,15-16H2,1-2H3,(H,34,35)/b12-11+ |
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| InChIKey | OVBMRCDMPRKCIL-VAWYXSNFSA-N |
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| XLogP | 5.92 |
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| TPSA | 69.56 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.49 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 151394079) is 2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(/C=C/c2cc(CNC(C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1F.
What is the InChIKey of 2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is OVBMRCDMPRKCIL-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H25F4NO3/c1-17-19(6-5-8-21(17)22-7-3-4-9-24(22)28)11-12-20-14-18(10-13-23(20)27(29,30)31)15-32-26(2,16-33)25(34)35/h3-14,32-33H,15-16H2,1-2H3,(H,34,35)/b12-11+.
What are the key properties of 2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 487.49 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 151394079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).