About 4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid
4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid (PubChem CID 86144613) has the molecular formula C10H18N6O6
and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid.
Molecular Properties
| Compound Name | 4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid |
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| PubChem CID | 86144613 |
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| Molecular Formula | C10H18N6O6 |
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| Molecular Weight | 318.29 g/mol |
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| Exact Mass | 318.13 |
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| IUPAC Name | 4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid |
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| SMILES | CC(CC(=O)O)(/N=N/C(C)(CC(=O)O)C(N)=NO)C(N)=NO |
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| InChI | InChI=1S/C10H18N6O6/c1-9(3-5(17)18,7(11)13-21)15-16-10(2,4-6(19)20)8(12)14-22/h21-22H,3-4H2,1-2H3,(H2,11,13)(H2,12,14)(H,17,18)(H,19,20)/b16-15+ |
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| InChIKey | GXSLESLCIKEDQG-FOCLMDBBSA-N |
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| XLogP | -0.60 |
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| TPSA | 216.54 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 22 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 318.29 |
| LogP ≤ 5 | -0.60 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid?
The IUPAC name of 4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid (CID 86144613) is 4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid.
What is the SMILES notation for 4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid?
The canonical SMILES for 4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid is CC(CC(=O)O)(/N=N/C(C)(CC(=O)O)C(N)=NO)C(N)=NO.
What is the InChIKey of 4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid?
The InChIKey is GXSLESLCIKEDQG-FOCLMDBBSA-N. The full InChI is InChI=1S/C10H18N6O6/c1-9(3-5(17)18,7(11)13-21)15-16-10(2,4-6(19)20)8(12)14-22/h21-22H,3-4H2,1-2H3,(H2,11,13)(H2,12,14)(H,17,18)(H,19,20)/b16-15+.
What are the key properties of 4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid?
4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid has a molecular weight of 318.29 g/mol, XLogP of -0.60, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1-amino-3-carboxy-1-hydroxyimino-2-methylpropan-2-yl)diazenyl]-4-hydroxyimino-3-methylbutanoic acid is sourced from PubChem (CID 86144613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).