| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:19:12 UTC |
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| Update Date | 2016-11-09 01:16:01 UTC |
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| Accession Number | CHEM019589 |
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| Identification |
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| Common Name | Iprovalicarb |
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| Class | Small Molecule |
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| Description | A diastereoisomeric mixture comprising equimolar amounts of L-(R)- and L-(S)-iprovalicarb. It is a systemic fungicide, specific to oomycetes, used on potatoes and grape vines. |
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| Contaminant Sources | - STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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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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| 1-Methylethyl N-[(1S)-2-methyl-1-[[[1-(4-methylphenyl)ethyl]amino]carbonyl]propyl]carbamate | ChEBI | | Isopropyl [(1S)-2-methyl-1-{[(1Rs)-1-p-tolylethyl]carbamoyl}propyl]carbamate | ChEBI | | 1-Methylethyl N-[(1S)-2-methyl-1-[[[1-(4-methylphenyl)ethyl]amino]carbonyl]propyl]carbamic acid | Generator | | Isopropyl [(1S)-2-methyl-1-{[(1Rs)-1-p-tolylethyl]carbamoyl}propyl]carbamic acid | Generator | | 2-Methyl-1-(1-(4-methylphenyl)ethylcarbonyl)propylcarbamic acid isopropyl ester | MeSH | | Propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamic acid | Generator | | Iprovalicarb | MeSH |
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| Chemical Formula | C18H28N2O3 |
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| Average Molecular Mass | 320.433 g/mol |
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| Monoisotopic Mass | 320.210 g/mol |
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| CAS Registry Number | 140923-17-7 |
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| IUPAC Name | (2S)-2-{[hydroxy(propan-2-yloxy)methylidene]amino}-3-methyl-N-[1-(4-methylphenyl)ethyl]butanimidic acid |
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| Traditional Name | (2S)-2-{[hydroxy(isopropoxy)methylidene]amino}-3-methyl-N-[1-(4-methylphenyl)ethyl]butanimidic acid |
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| SMILES | [H]C(C)(N=C(O)[C@@]([H])(N=C(O)OC(C)C)C(C)C)C1=CC=C(C)C=C1 |
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| InChI Identifier | InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1 |
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| InChI Key | NWUWYYSKZYIQAE-WMCAAGNKSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Toluenes |
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| Direct Parent | Toluenes |
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| Alternative Parents | |
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| Substituents | - Toluene
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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 | splash10-03e9-6983000000-973636502d51e4b77d76 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-3940000000-3c59493030d3263fa278 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00yi-9800000000-303c1c5c638e77672542 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-5294000000-00bf00d061944c3818e1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9661000000-aea2d79b6fd38de40bd8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5c-9500000000-61089443890424195684 | 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 | 82023 |
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| PubChem Compound ID | 10958189 |
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| Kegg Compound ID | C18866 |
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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 | |
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