Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:19:30 UTC |
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Updated at | 2022-09-12 03:19:31 UTC |
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NP-MRD ID | NP0323715 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-amino-4-{[1-carboxy-2-(methylsulfanyl)methanesulfinylethyl]-c-hydroxycarbonimidoyl}butanoic acid |
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Description | 2-Amino-4-{[1-carboxy-2-(methylsulfanyl)methanesulfinylethyl]-C-hydroxycarbonimidoyl}butanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 2-amino-4-{[1-carboxy-2-(methylsulfanyl)methanesulfinylethyl]-c-hydroxycarbonimidoyl}butanoic acid is found in Mycetinis alliaceus. 2-Amino-4-{[1-carboxy-2-(methylsulfanyl)methanesulfinylethyl]-C-hydroxycarbonimidoyl}butanoic acid is a very strong basic compound (based on its pKa). |
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Structure | CSCS(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C10H18N2O6S2/c1-19-5-20(18)4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17) |
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Synonyms | Value | Source |
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2-Amino-4-{[1-carboxy-2-(methylsulfanyl)methanesulfinylethyl]-C-hydroxycarbonimidoyl}butanoate | Generator | 2-Amino-4-{[1-carboxy-2-(methylsulphanyl)methanesulphinylethyl]-C-hydroxycarbonimidoyl}butanoate | Generator | 2-Amino-4-{[1-carboxy-2-(methylsulphanyl)methanesulphinylethyl]-C-hydroxycarbonimidoyl}butanoic acid | Generator |
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Chemical Formula | C10H18N2O6S2 |
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Average Mass | 326.3800 Da |
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Monoisotopic Mass | 326.06063 Da |
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IUPAC Name | 2-amino-4-{[1-carboxy-2-(methylsulfanyl)methanesulfinylethyl]carbamoyl}butanoic acid |
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Traditional Name | 2-amino-4-{[1-carboxy-2-(methylsulfanyl)methanesulfinylethyl]carbamoyl}butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CSCS(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C10H18N2O6S2/c1-19-5-20(18)4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17) |
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InChI Key | JJASIYYLBALZBZ-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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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 | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- Gamma-glutamyl alpha-amino acid
- Glutamine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid
- Alpha-amino acid or derivatives
- Dicarboxylic acid or derivatives
- Fatty amide
- N-acyl-amine
- Fatty acid
- Fatty acyl
- Sulfoxide
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Sulfinyl compound
- Thioether
- Dialkylthioether
- Sulfenyl compound
- Carboxylic acid
- Hydrocarbon derivative
- Organic oxygen compound
- Primary aliphatic amine
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxide
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Organosulfur compound
- Amine
- Primary amine
- 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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