Record Information |
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Version | 1.0 |
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Created at | 2024-06-18 20:45:10 UTC |
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Updated at | 2024-09-03 04:22:26 UTC |
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NP-MRD ID | NP0333429 |
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DOI | https://doi.org/10.57994/2862 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | p-Methylhippuric acid |
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Description | P-Methylhippuric acid, also known as 4-methylhippate or N-(p-toluoyl)-glycine, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. It was first documented in 1976 (PMID: 1008992). P-Methylhippuric acid is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 22770225). |
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Structure | CC1=CC=C(C=C1)C(=O)NCC(O)=O InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) |
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Synonyms | Value | Source |
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4-Methylhippuric acid | ChEBI | 4-Methylhippate | Generator | 4-Methylhippic acid | Generator | p-Methylhippate | Generator | p-Methylhippic acid | Generator | ((4-Methylbenzoyl)amino)acetic acid | HMDB | (4-Methyl-benzoylamino)-acetic acid | HMDB | N-(4-Methylbenzoyl)glycine | HMDB | N-(p-Toluoyl)-glycine | HMDB | N-(p-Toluoyl)glycine | HMDB | p-Toluric acid | HMDB | Para-methylhippuric acid | HMDB |
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Chemical Formula | C10H11NO3 |
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Average Mass | 193.1992 Da |
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Monoisotopic Mass | 193.07389 Da |
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IUPAC Name | 2-[(4-methylphenyl)formamido]acetic acid |
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Traditional Name | [(4-methylphenyl)formamido]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=C(C=C1)C(=O)NCC(O)=O |
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InChI Identifier | InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) |
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InChI Key | NRSCPTLHWVWLLH-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-06-18 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-06-18 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-06-18 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-06-18 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-06-18 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600, CD3OD, simulated) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-06-18 | View Spectrum |
| 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 hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. |
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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 | Hippuric acids |
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Alternative Parents | |
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Substituents | - Hippuric acid
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- P-toluamide
- Toluamide
- Benzoyl
- Toluene
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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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