About [(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
[(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 152789804) has the molecular formula C18H24BF4N3O4
and a molecular weight of 433.21 g/mol. Its IUPAC name is [(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid.
Molecular Properties
| Compound Name | [(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid |
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| PubChem CID | 152789804 |
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| Molecular Formula | C18H24BF4N3O4 |
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| Molecular Weight | 433.21 g/mol |
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| Exact Mass | 433.18 |
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| IUPAC Name | [(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid |
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| SMILES | CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1CCN1c1ccc(C(F)(F)F)cc1F)B(O)O |
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| InChI | InChI=1S/C18H24BF4N3O4/c1-10(2)7-15(19(29)30)25-16(27)9-24-17(28)14-5-6-26(14)13-4-3-11(8-12(13)20)18(21,22)23/h3-4,8,10,14-15,29-30H,5-7,9H2,1-2H3,(H,24,28)(H,25,27)/t14-,15+/m0/s1 |
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| InChIKey | SFVBMWPZPNPFHI-LSDHHAIUSA-N |
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| XLogP | 1.08 |
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| TPSA | 101.90 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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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 | 433.21 |
| LogP ≤ 5 | 1.08 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid (CID 152789804) is [(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1CCN1c1ccc(C(F)(F)F)cc1F)B(O)O.
What is the InChIKey of [(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is SFVBMWPZPNPFHI-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24BF4N3O4/c1-10(2)7-15(19(29)30)25-16(27)9-24-17(28)14-5-6-26(14)13-4-3-11(8-12(13)20)18(21,22)23/h3-4,8,10,14-15,29-30H,5-7,9H2,1-2H3,(H,24,28)(H,25,27)/t14-,15+/m0/s1.
What are the key properties of [(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
[(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 433.21 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 152789804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).