Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-08 21:41:56 UTC |
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Update Date | 2023-02-21 17:18:41 UTC |
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HMDB ID | HMDB0029224 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-methylphenylalanine |
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Description | 2-(methylamino)-3-phenylpropanoic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-(methylamino)-3-phenylpropanoic acid. |
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Structure | InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13) |
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Synonyms | Value | Source |
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2-(Methylamino)-3-phenylpropanoate | Generator |
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Chemical Formula | C10H13NO2 |
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Average Molecular Weight | 179.2157 |
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Monoisotopic Molecular Weight | 179.094628665 |
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IUPAC Name | 2-(methylamino)-3-phenylpropanoic acid |
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Traditional Name | phenylalaninenmethyl |
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CAS Registry Number | Not Available |
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SMILES | CNC(CC1=CC=CC=C1)C(O)=O |
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InChI Identifier | InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13) |
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InChI Key | SCIFESDRCALIIM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Phenylalanine and derivatives |
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Alternative Parents | |
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Substituents | - Phenylalanine or derivatives
- 3-phenylpropanoic-acid
- Alpha-amino acid
- Amphetamine or derivatives
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Amino acid
- Secondary amine
- Monocarboxylic acid or derivatives
- Secondary aliphatic amine
- Carboxylic acid
- Organic nitrogen compound
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Amine
- 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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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-methylphenylalanine,1TMS,isomer #1 | CNC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C | 1526.9 | Semi standard non polar | 33892256 | N-methylphenylalanine,1TMS,isomer #2 | CN(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C | 1672.8 | Semi standard non polar | 33892256 | N-methylphenylalanine,2TMS,isomer #1 | CN(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 1675.8 | Semi standard non polar | 33892256 | N-methylphenylalanine,2TMS,isomer #1 | CN(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 1673.5 | Standard non polar | 33892256 | N-methylphenylalanine,1TBDMS,isomer #1 | CNC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C | 1771.3 | Semi standard non polar | 33892256 | N-methylphenylalanine,1TBDMS,isomer #2 | CN(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C | 1897.2 | Semi standard non polar | 33892256 | N-methylphenylalanine,2TBDMS,isomer #1 | CN(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2139.4 | Semi standard non polar | 33892256 | N-methylphenylalanine,2TBDMS,isomer #1 | CN(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2124.2 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - N-methylphenylalanine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000x-9500000000-de7b5a69fa52fc116a8d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-methylphenylalanine GC-MS (1 TMS) - 70eV, Positive | splash10-006x-9530000000-c830d0ef4d57e419ebf0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-methylphenylalanine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-methylphenylalanine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-methylphenylalanine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-methylphenylalanine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-methylphenylalanine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-methylphenylalanine 10V, Positive-QTOF | splash10-001i-0900000000-6e7dd98dbe82a34d8509 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-methylphenylalanine 20V, Positive-QTOF | splash10-001i-0900000000-f7af8ab7da7641f4418b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-methylphenylalanine 40V, Positive-QTOF | splash10-0pbc-7900000000-7d90cb1edd8e6b6846b8 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-methylphenylalanine 10V, Negative-QTOF | splash10-004i-0900000000-0f8868123728a808ba8d | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-methylphenylalanine 20V, Negative-QTOF | splash10-0059-1900000000-fdf03cb6bb7134893864 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-methylphenylalanine 40V, Negative-QTOF | splash10-0f7o-5900000000-9be75aa426fca11c6122 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-methylphenylalanine 10V, Positive-QTOF | splash10-001i-0900000000-bd25b317e147a762d9f4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-methylphenylalanine 20V, Positive-QTOF | splash10-0563-7900000000-833e19bef2e229747402 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-methylphenylalanine 40V, Positive-QTOF | splash10-0f96-9300000000-cb79beeb3a36154e2663 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-methylphenylalanine 10V, Negative-QTOF | splash10-004i-0900000000-a72b56f6c5226aa9250c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-methylphenylalanine 20V, Negative-QTOF | splash10-0ufu-5900000000-dd823d819f6e309b2d2a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-methylphenylalanine 40V, Negative-QTOF | splash10-0f96-9400000000-5406f3e8c81a68653e9e | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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