About [(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
[(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 153016293) has the molecular formula C18H24BFN4O4
and a molecular weight of 390.22 g/mol. Its IUPAC name is [(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid.
Molecular Properties
| Compound Name | [(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid |
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| PubChem CID | 153016293 |
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| Molecular Formula | C18H24BFN4O4 |
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| Molecular Weight | 390.22 g/mol |
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| Exact Mass | 390.19 |
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| IUPAC Name | [(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)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#N)cc1F)B(O)O |
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| InChI | InChI=1S/C18H24BFN4O4/c1-11(2)7-16(19(27)28)23-17(25)10-22-18(26)15-5-6-24(15)14-4-3-12(9-21)8-13(14)20/h3-4,8,11,15-16,27-28H,5-7,10H2,1-2H3,(H,22,26)(H,23,25)/t15-,16+/m0/s1 |
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| InChIKey | VBAWHWDIPIFXBZ-JKSUJKDBSA-N |
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| XLogP | -0.06 |
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| TPSA | 125.69 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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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 | 390.22 |
| LogP ≤ 5 | -0.06 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid (CID 153016293) is [(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1CCN1c1ccc(C#N)cc1F)B(O)O.
What is the InChIKey of [(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is VBAWHWDIPIFXBZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24BFN4O4/c1-11(2)7-16(19(27)28)23-17(25)10-22-18(26)15-5-6-24(15)14-4-3-12(9-21)8-13(14)20/h3-4,8,11,15-16,27-28H,5-7,10H2,1-2H3,(H,22,26)(H,23,25)/t15-,16+/m0/s1.
What are the key properties of [(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
[(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 390.22 g/mol, XLogP of -0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 153016293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).