About (2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid
(2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid (PubChem CID 71519606) has the molecular formula C24H30BF3N2O4
and a molecular weight of 478.32 g/mol. Its IUPAC name is (2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid.
Molecular Properties
| Compound Name | (2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid |
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| PubChem CID | 71519606 |
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| Molecular Formula | C24H30BF3N2O4 |
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| Molecular Weight | 478.32 g/mol |
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| Exact Mass | 478.23 |
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| IUPAC Name | (2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid |
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| SMILES | N[C@](CCCCB(O)O)(C(=O)O)C1CC(NCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)C1 |
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| InChI | InChI=1S/C24H30BF3N2O4/c26-24(27,28)19-8-6-17(7-9-19)18-5-3-4-16(12-18)15-30-21-13-20(14-21)23(29,22(31)32)10-1-2-11-25(33)34/h3-9,12,20-21,30,33-34H,1-2,10-11,13-15,29H2,(H,31,32)/t20?,21?,23-/m0/s1 |
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| InChIKey | OJVCDCZQXJCJQG-BBHUYCHWSA-N |
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| XLogP | 3.67 |
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| TPSA | 115.81 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 478.32 |
| LogP ≤ 5 | 3.67 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid (CID 71519606) is (2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid is N[C@](CCCCB(O)O)(C(=O)O)C1CC(NCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)C1.
What is the InChIKey of (2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid?
The InChIKey is OJVCDCZQXJCJQG-BBHUYCHWSA-N. The full InChI is InChI=1S/C24H30BF3N2O4/c26-24(27,28)19-8-6-17(7-9-19)18-5-3-4-16(12-18)15-30-21-13-20(14-21)23(29,22(31)32)10-1-2-11-25(33)34/h3-9,12,20-21,30,33-34H,1-2,10-11,13-15,29H2,(H,31,32)/t20?,21?,23-/m0/s1.
What are the key properties of (2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid?
(2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid has a molecular weight of 478.32 g/mol, XLogP of 3.67, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid is sourced from PubChem (CID 71519606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).