Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 04:11:26 UTC |
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Updated at | 2022-09-07 04:11:26 UTC |
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NP-MRD ID | NP0243608 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-[2-(methoxycarbonyl)phenyl]-2-methylbutanediimidic acid |
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Description | N-[2-(methoxycarbonyl)phenyl]-2-methylbutanediimidic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. n-[2-(methoxycarbonyl)phenyl]-2-methylbutanediimidic acid is found in Delphinium omeiense. N-[2-(methoxycarbonyl)phenyl]-2-methylbutanediimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1=CC=CC=C1NC(=O)C(C)CC(N)=O InChI=1S/C13H16N2O4/c1-8(7-11(14)16)12(17)15-10-6-4-3-5-9(10)13(18)19-2/h3-6,8H,7H2,1-2H3,(H2,14,16)(H,15,17) |
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Synonyms | Value | Source |
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N-[2-(Methoxycarbonyl)phenyl]-2-methylbutanediimidate | Generator |
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Chemical Formula | C13H16N2O4 |
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Average Mass | 264.2810 Da |
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Monoisotopic Mass | 264.11101 Da |
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IUPAC Name | methyl 2-(3-carbamoyl-2-methylpropanamido)benzoate |
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Traditional Name | methyl 2-(3-carbamoyl-2-methylpropanamido)benzoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC=CC=C1NC(=O)C(C)CC(N)=O |
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InChI Identifier | InChI=1S/C13H16N2O4/c1-8(7-11(14)16)12(17)15-10-6-4-3-5-9(10)13(18)19-2/h3-6,8H,7H2,1-2H3,(H2,14,16)(H,15,17) |
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InChI Key | VISDUEJJQYPGIZ-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Acylaminobenzoic acid and derivatives |
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Alternative Parents | |
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Substituents | - Acylaminobenzoic acid or derivatives
- Benzoate ester
- Anilide
- Benzoyl
- N-arylamide
- Fatty amide
- Fatty acyl
- Vinylogous amide
- Methyl ester
- Carboxamide group
- Carboxylic acid ester
- Primary carboxylic acid amide
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Organonitrogen compound
- Organic oxide
- Organic nitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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