Record Information |
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Version | 2.0 |
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Created at | 2022-09-01 21:12:57 UTC |
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Updated at | 2022-09-01 21:12:57 UTC |
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NP-MRD ID | NP0142630 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid |
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Description | (2R)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine 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 (2R)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid. |
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Structure | COC1=C(Br)C=C(C=CC(O)=N[C@H](CCCNC(N)=N)C(O)=O)C=C1Br InChI=1S/C16H20Br2N4O4/c1-26-14-10(17)7-9(8-11(14)18)4-5-13(23)22-12(15(24)25)3-2-6-21-16(19)20/h4-5,7-8,12H,2-3,6H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t12-/m1/s1 |
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Synonyms | Value | Source |
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(2R)-5-Carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoate | Generator |
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Chemical Formula | C16H20Br2N4O4 |
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Average Mass | 492.1680 Da |
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Monoisotopic Mass | 489.98513 Da |
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IUPAC Name | (2R)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid |
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Traditional Name | (2R)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(Br)C=C(C=CC(O)=N[C@H](CCCNC(N)=N)C(O)=O)C=C1Br |
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InChI Identifier | InChI=1S/C16H20Br2N4O4/c1-26-14-10(17)7-9(8-11(14)18)4-5-13(23)22-12(15(24)25)3-2-6-21-16(19)20/h4-5,7-8,12H,2-3,6H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t12-/m1/s1 |
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InChI Key | GKHMZHGZTZCUKR-GFCCVEGCSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine 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 | Arginine and derivatives |
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Alternative Parents | |
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Substituents | - Arginine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Phenoxy compound
- Methoxybenzene
- Styrene
- Phenol ether
- Anisole
- Halobenzene
- Bromobenzene
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Aryl halide
- Aryl bromide
- Guanidine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Imine
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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