Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:56:22 UTC |
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Updated at | 2022-09-12 15:56:22 UTC |
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NP-MRD ID | NP0330512 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-[(1-carboxy-1-ethyl-2-hydroxy-4-methylpentan-3-yl)carbamoyl]-n-methoxymethanimine oxide |
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Description | 1-[(1-Carboxy-1-ethyl-2-hydroxy-4-methylpentan-3-yl)carbamoyl]-N-methoxymethanimine oxide belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. 1-[(1-Carboxy-1-ethyl-2-hydroxy-4-methylpentan-3-yl)carbamoyl]-N-methoxymethanimine oxide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(C(O)C(NC(=O)C=[N+]([O-])OC)C(C)C)C(O)=O InChI=1S/C12H22N2O6/c1-5-8(12(17)18)11(16)10(7(2)3)13-9(15)6-14(19)20-4/h6-8,10-11,16H,5H2,1-4H3,(H,13,15)(H,17,18) |
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Synonyms | Not Available |
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Chemical Formula | C12H22N2O6 |
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Average Mass | 290.3160 Da |
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Monoisotopic Mass | 290.14779 Da |
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IUPAC Name | 1-[(1-carboxy-1-ethyl-2-hydroxy-4-methylpentan-3-yl)carbamoyl]-N-methoxymethanimine oxide |
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Traditional Name | 1-[(1-carboxy-1-ethyl-2-hydroxy-4-methylpentan-3-yl)carbamoyl]-N-methoxymethanimine oxide |
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CAS Registry Number | Not Available |
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SMILES | CCC(C(O)C(NC(=O)C=[N+]([O-])OC)C(C)C)C(O)=O |
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InChI Identifier | InChI=1S/C12H22N2O6/c1-5-8(12(17)18)11(16)10(7(2)3)13-9(15)6-14(19)20-4/h6-8,10-11,16H,5H2,1-4H3,(H,13,15)(H,17,18) |
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InChI Key | KQZPUTFJOHDSFS-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Gamma amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Gamma amino acid or derivatives
- Alpha-imino acid or derivatives
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Amino fatty acid
- Beta-hydroxy acid
- Branched fatty acid
- Hydroxy fatty acid
- Fatty acyl
- Fatty acid
- Hydroxy acid
- Carboxamide group
- Secondary alcohol
- Secondary carboxylic acid amide
- Organic 1,3-dipolar compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Allyl-type 1,3-dipolar organic compound
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Organic zwitterion
- Organic salt
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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