| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 00:57:47 UTC |
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| Updated at | 2021-07-15 17:20:59 UTC |
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| NP-MRD ID | NP0015800 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester |
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| Provided By | NPAtlas |
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| Description | 2-Acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group. 2-acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester is found in Streptomyces. 2-acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester was first documented in 2016 (PMID: 27727167). Based on a literature review very few articles have been published on 2-acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester. |
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| Structure | [H]OC1=C(N([H])C(=O)C([H])([H])[H])C(=C([H])C([H])=C1C([H])([H])[H])C(=O)OC([H])([H])[H] InChI=1S/C11H13NO4/c1-6-4-5-8(11(15)16-3)9(10(6)14)12-7(2)13/h4-5,14H,1-3H3,(H,12,13) |
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| Synonyms | | Value | Source |
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| 2-Acetylamino-3-hydroxyl-4-methyl-benzoate methyl ester | Generator | | N-[2-Hydroxy-6-(methoxycarbonyl)-3-methylphenyl]ethanimidate | Generator |
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| Chemical Formula | C11H13NO4 |
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| Average Mass | 223.2280 Da |
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| Monoisotopic Mass | 223.08446 Da |
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| IUPAC Name | methyl 2-acetamido-3-hydroxy-4-methylbenzoate |
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| Traditional Name | methyl 2-acetamido-3-hydroxy-4-methylbenzoate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)C1=C(NC(C)=O)C(O)=C(C)C=C1 |
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| InChI Identifier | InChI=1S/C11H13NO4/c1-6-4-5-8(11(15)16-3)9(10(6)14)12-7(2)13/h4-5,14H,1-3H3,(H,12,13) |
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| InChI Key | RRVOWEWIOXYBDK-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group. |
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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 | m-Hydroxybenzoic acid esters |
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| Alternative Parents | |
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| Substituents | - M-hydroxybenzoic acid ester
- O-cresol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- Toluene
- Phenol
- Methyl ester
- Carboxylic acid ester
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- 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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