About [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid
[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid (PubChem CID 134814907) has the molecular formula C16H22BN5O6
and a molecular weight of 391.19 g/mol. Its IUPAC name is [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid.
Molecular Properties
| Compound Name | [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid |
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| PubChem CID | 134814907 |
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| Molecular Formula | C16H22BN5O6 |
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| Molecular Weight | 391.19 g/mol |
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| Exact Mass | 391.17 |
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| IUPAC Name | [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid |
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| SMILES | CCN1CCN(C(=O)N[C@@H](C(=O)NCB(O)O)c2ccc(N)cc2)C(=O)C1=O |
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| InChI | InChI=1S/C16H22BN5O6/c1-2-21-7-8-22(15(25)14(21)24)16(26)20-12(13(23)19-9-17(27)28)10-3-5-11(18)6-4-10/h3-6,12,27-28H,2,7-9,18H2,1H3,(H,19,23)(H,20,26)/t12-/m1/s1 |
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| InChIKey | OYTCTWUGQSYSLU-GFCCVEGCSA-N |
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| XLogP | -2.16 |
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| TPSA | 165.30 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 391.19 |
| LogP ≤ 5 | -2.16 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid?
The IUPAC name of [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid (CID 134814907) is [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid.
What is the SMILES notation for [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid?
The canonical SMILES for [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid is CCN1CCN(C(=O)N[C@@H](C(=O)NCB(O)O)c2ccc(N)cc2)C(=O)C1=O.
What is the InChIKey of [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid?
The InChIKey is OYTCTWUGQSYSLU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22BN5O6/c1-2-21-7-8-22(15(25)14(21)24)16(26)20-12(13(23)19-9-17(27)28)10-3-5-11(18)6-4-10/h3-6,12,27-28H,2,7-9,18H2,1H3,(H,19,23)(H,20,26)/t12-/m1/s1.
What are the key properties of [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid?
[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid has a molecular weight of 391.19 g/mol, XLogP of -2.16, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid is sourced from PubChem (CID 134814907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).