| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:50:43 UTC |
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| Update Date | 2016-11-09 01:22:54 UTC |
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| Accession Number | CHEM043354 |
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| Identification |
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| Common Name | Valifenalate |
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| Class | Small Molecule |
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| Description | A carboxamide resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)valine with the amino group of methyl 3-amino-3-(4-chlorophenyl)propanoate. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoic acid | Generator | | N-[1-(4-Chlorophenyl)-3-methoxy-3-oxopropyl]-2-{[hydroxy(propan-2-yloxy)methylidene]amino}-3-methylbutanimidate | Generator |
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| Chemical Formula | C19H27ClN2O5 |
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| Average Molecular Mass | 398.880 g/mol |
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| Monoisotopic Mass | 398.161 g/mol |
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| CAS Registry Number | 283159-90-0 |
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| IUPAC Name | N-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]-2-{[hydroxy(propan-2-yloxy)methylidene]amino}-3-methylbutanimidic acid |
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| Traditional Name | N-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]-2-{[hydroxy(isopropoxy)methylidene]amino}-3-methylbutanimidic acid |
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| SMILES | COC(=O)CC(N=C(O)C(N=C(O)OC(C)C)C(C)C)C1=CC=C(Cl)C=C1 |
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| InChI Identifier | InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25) |
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| InChI Key | DBXFMOWZRXXBRN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through 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 | Peptidomimetics |
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| Sub Class | Hybrid peptides |
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| Direct Parent | Hybrid peptides |
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| Alternative Parents | |
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| Substituents | - Hybrid peptide
- Valine or derivatives
- Alpha-amino acid amide
- Beta amino acid or derivatives
- N-substituted-alpha-amino acid
- Alpha-amino acid or derivatives
- Fatty acid ester
- Halobenzene
- Chlorobenzene
- Aryl chloride
- Fatty amide
- Aryl halide
- Fatty acyl
- Benzenoid
- N-acyl-amine
- Monocyclic benzene moiety
- Methyl ester
- Carbamic acid ester
- Carboxylic acid ester
- Carboxamide group
- Carbonic acid derivative
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organochloride
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organohalogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-4129000000-d24b8f85de540eaa8f4f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-6988000000-4d1b3823663b5d577792 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0229-9510000000-575c262443f34d9f5d32 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4s-3009000000-b598f86470f33e31bb1b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-8229000000-5d568a15b6e260effa69 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9320000000-f6cff1265ec058a0315c | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 83613 |
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| PubChem Compound ID | 15982923 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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