About (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 147980044) has the molecular formula C27H26F3NO3
and a molecular weight of 469.50 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid |
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| PubChem CID | 147980044 |
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| Molecular Formula | C27H26F3NO3 |
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| Molecular Weight | 469.50 g/mol |
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| Exact Mass | 469.19 |
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| IUPAC Name | (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid |
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| SMILES | Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1 |
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| InChI | InChI=1S/C27H26F3NO3/c1-18-20(9-6-10-23(18)21-7-4-3-5-8-21)12-13-22-15-19(11-14-24(22)27(28,29)30)16-31-26(2,17-32)25(33)34/h3-15,31-32H,16-17H2,1-2H3,(H,33,34)/b13-12+/t26-/m0/s1 |
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| InChIKey | ITARRJJJADSSAW-JYSHFMIGSA-N |
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| XLogP | 5.78 |
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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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 469.50 |
| LogP ≤ 5 | 5.78 |
| 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 (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 147980044) is (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is ITARRJJJADSSAW-JYSHFMIGSA-N. The full InChI is InChI=1S/C27H26F3NO3/c1-18-20(9-6-10-23(18)21-7-4-3-5-8-21)12-13-22-15-19(11-14-24(22)27(28,29)30)16-31-26(2,17-32)25(33)34/h3-15,31-32H,16-17H2,1-2H3,(H,33,34)/b13-12+/t26-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 469.50 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 147980044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).