About [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid (PubChem CID 10141644) has the molecular formula C25H35BN4O6
and a molecular weight of 498.39 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid.
Molecular Properties
| Compound Name | [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid |
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| PubChem CID | 10141644 |
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| Molecular Formula | C25H35BN4O6 |
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| Molecular Weight | 498.39 g/mol |
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| Exact Mass | 498.26 |
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| IUPAC Name | [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid |
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| SMILES | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)N1CCOCC1)B(O)O |
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| InChI | InChI=1S/C25H35BN4O6/c1-18(2)15-23(26(33)34)29-24(31)22(28-25(32)30-11-13-35-14-12-30)16-19-6-8-21(9-7-19)36-17-20-5-3-4-10-27-20/h3-10,18,22-23,33-34H,11-17H2,1-2H3,(H,28,32)(H,29,31)/t22-,23-/m0/s1 |
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| InChIKey | AOKDJDRHYBCEOI-GOTSBHOMSA-N |
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| XLogP | 1.16 |
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| TPSA | 133.25 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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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 | 498.39 |
| LogP ≤ 5 | 1.16 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid (CID 10141644) is [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)N1CCOCC1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid?
The InChIKey is AOKDJDRHYBCEOI-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H35BN4O6/c1-18(2)15-23(26(33)34)29-24(31)22(28-25(32)30-11-13-35-14-12-30)16-19-6-8-21(9-7-19)36-17-20-5-3-4-10-27-20/h3-10,18,22-23,33-34H,11-17H2,1-2H3,(H,28,32)(H,29,31)/t22-,23-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid has a molecular weight of 498.39 g/mol, XLogP of 1.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 10141644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).