About [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58100840) has the molecular formula C22H29BN2O5
and a molecular weight of 412.30 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid.
Molecular Properties
| Compound Name | [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid |
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| PubChem CID | 58100840 |
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| Molecular Formula | C22H29BN2O5 |
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| Molecular Weight | 412.30 g/mol |
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| Exact Mass | 412.22 |
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| IUPAC Name | [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid |
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| SMILES | CC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O |
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| InChI | InChI=1S/C22H29BN2O5/c1-14(2)12-21(23(29)30)25-22(28)17(15(3)26)13-20(27)19-11-7-10-18(24-19)16-8-5-4-6-9-16/h4-11,14-15,17,21,26,29-30H,12-13H2,1-3H3,(H,25,28)/t15-,17+,21+/m1/s1 |
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| InChIKey | NJUOJGWJQMJJMV-KUDFPVQQSA-N |
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| XLogP | 1.86 |
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| TPSA | 119.75 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 412.30 |
| LogP ≤ 5 | 1.86 |
| 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 [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid (CID 58100840) is [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is NJUOJGWJQMJJMV-KUDFPVQQSA-N. The full InChI is InChI=1S/C22H29BN2O5/c1-14(2)12-21(23(29)30)25-22(28)17(15(3)26)13-20(27)19-11-7-10-18(24-19)16-8-5-4-6-9-16/h4-11,14-15,17,21,26,29-30H,12-13H2,1-3H3,(H,25,28)/t15-,17+,21+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 412.30 g/mol, XLogP of 1.86, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58100840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).