Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 21:33:10 UTC |
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Updated at | 2022-09-06 21:33:10 UTC |
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NP-MRD ID | NP0238201 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-({1-hydroxy-2-[3-hydroxy-2-(pent-2-en-1-yl)cyclopentyl]ethylidene}amino)-3-(1h-indol-3-yl)propanoic acid |
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Description | 2-({1-Hydroxy-2-[3-hydroxy-2-(pent-2-en-1-yl)cyclopentyl]ethylidene}amino)-3-(1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 2-({1-hydroxy-2-[3-hydroxy-2-(pent-2-en-1-yl)cyclopentyl]ethylidene}amino)-3-(1h-indol-3-yl)propanoic acid is found in Vicia faba. 2-({1-Hydroxy-2-[3-hydroxy-2-(pent-2-en-1-yl)cyclopentyl]ethylidene}amino)-3-(1H-indol-3-yl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC=CCC1C(O)CCC1CC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C23H30N2O4/c1-2-3-4-8-18-15(10-11-21(18)26)13-22(27)25-20(23(28)29)12-16-14-24-19-9-6-5-7-17(16)19/h3-7,9,14-15,18,20-21,24,26H,2,8,10-13H2,1H3,(H,25,27)(H,28,29) |
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Synonyms | Value | Source |
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2-({1-hydroxy-2-[3-hydroxy-2-(pent-2-en-1-yl)cyclopentyl]ethylidene}amino)-3-(1H-indol-3-yl)propanoate | Generator |
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Chemical Formula | C23H30N2O4 |
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Average Mass | 398.5030 Da |
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Monoisotopic Mass | 398.22056 Da |
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IUPAC Name | 2-{2-[3-hydroxy-2-(pent-2-en-1-yl)cyclopentyl]acetamido}-3-(1H-indol-3-yl)propanoic acid |
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Traditional Name | 2-{2-[3-hydroxy-2-(pent-2-en-1-yl)cyclopentyl]acetamido}-3-(1H-indol-3-yl)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC=CCC1C(O)CCC1CC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O |
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InChI Identifier | InChI=1S/C23H30N2O4/c1-2-3-4-8-18-15(10-11-21(18)26)13-22(27)25-20(23(28)29)12-16-14-24-19-9-6-5-7-17(16)19/h3-7,9,14-15,18,20-21,24,26H,2,8,10-13H2,1H3,(H,25,27)(H,28,29) |
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InChI Key | NWLLUBUSXVWCKJ-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 | Species Name | Source | Reference |
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Vicia faba | LOTUS Database | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
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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 | N-acyl-alpha amino acids |
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Alternative Parents | |
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Substituents | - N-acyl-alpha-amino acid
- Indolyl carboxylic acid derivative
- 3-alkylindole
- Indole
- Indole or derivatives
- Cyclopentanol
- Substituted pyrrole
- Benzenoid
- Cyclic alcohol
- Pyrrole
- Heteroaromatic compound
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organonitrogen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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