| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 23:40:45 UTC |
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| Updated at | 2022-09-08 23:40:45 UTC |
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| NP-MRD ID | NP0275808 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl 5,5,5-trichloro-4-methyl-2-(6,6,6-trichloro-n,5-dimethylhex-2-enamido)pentanoate |
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| Description | Methyl 5,5,5-trichloro-4-methyl-2-(6,6,6-trichloro-N,5-dimethylhex-2-enamido)pentanoate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. methyl 5,5,5-trichloro-4-methyl-2-(6,6,6-trichloro-n,5-dimethylhex-2-enamido)pentanoate is found in Lamellodysidea herbacea. Methyl 5,5,5-trichloro-4-methyl-2-(6,6,6-trichloro-N,5-dimethylhex-2-enamido)pentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC(=O)C(CC(C)C(Cl)(Cl)Cl)N(C)C(=O)C=CCC(C)C(Cl)(Cl)Cl InChI=1S/C15H21Cl6NO3/c1-9(14(16,17)18)6-5-7-12(23)22(3)11(13(24)25-4)8-10(2)15(19,20)21/h5,7,9-11H,6,8H2,1-4H3 |
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| Synonyms | | Value | Source |
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| Methyl 5,5,5-trichloro-4-methyl-2-(6,6,6-trichloro-N,5-dimethylhex-2-enamido)pentanoic acid | Generator |
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| Chemical Formula | C15H21Cl6NO3 |
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| Average Mass | 476.0400 Da |
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| Monoisotopic Mass | 472.96526 Da |
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| IUPAC Name | methyl 5,5,5-trichloro-4-methyl-2-(6,6,6-trichloro-N,5-dimethylhex-2-enamido)pentanoate |
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| Traditional Name | methyl 5,5,5-trichloro-4-methyl-2-(6,6,6-trichloro-N,5-dimethylhex-2-enamido)pentanoate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)C(CC(C)C(Cl)(Cl)Cl)N(C)C(=O)C=CCC(C)C(Cl)(Cl)Cl |
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| InChI Identifier | InChI=1S/C15H21Cl6NO3/c1-9(14(16,17)18)6-5-7-12(23)22(3)11(13(24)25-4)8-10(2)15(19,20)21/h5,7,9-11H,6,8H2,1-4H3 |
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| InChI Key | JMPKAYBAJGAMIR-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 alpha amino acid esters. These are ester derivatives of alpha amino acids. |
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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 | Alpha amino acid esters |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid ester
- Fatty acid ester
- N-acyl-amine
- Fatty acyl
- Tertiary carboxylic acid amide
- Methyl ester
- Carboxamide group
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxide
- Organic oxygen compound
- Alkyl chloride
- Carbonyl group
- Organic nitrogen compound
- Alkyl halide
- Organooxygen compound
- Hydrocarbon derivative
- 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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