| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 12:47:04 UTC |
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| Update Date | 2016-11-09 01:23:16 UTC |
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| Accession Number | CHEM045039 |
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| Identification |
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| Common Name | DPF |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| (3S)-3-Amino-4-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-4-oxobutanoate | Generator |
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| Chemical Formula | C18H23N3O6 |
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| Average Molecular Mass | 377.397 g/mol |
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| Monoisotopic Mass | 377.159 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (3S)-3-amino-4-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-4-oxobutanoic acid |
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| Traditional Name | (3S)-3-amino-4-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-4-oxobutanoic acid |
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| SMILES | [H][C@](N)(CC(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C18H23N3O6/c19-12(10-15(22)23)17(25)21-8-4-7-14(21)16(24)20-13(18(26)27)9-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10,19H2,(H,20,24)(H,22,23)(H,26,27)/t12-,13-,14-/m0/s1 |
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| InChI Key | XUVTWGPERWIERB-IHRRRGAJSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. |
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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 | Peptides |
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| Alternative Parents | |
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| Substituents | - Alpha peptide
- Phenylalanine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Alpha-amino acid amide
- 3-phenylpropanoic-acid
- Amphetamine or derivatives
- Alpha-amino acid or derivatives
- N-acylpyrrolidine
- Benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Pyrrolidine
- Amino acid
- Carboxamide group
- Amino acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboxylic acid
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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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-2309000000-bc4c7416fe4c28ee436b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-044r-5913000000-93d866a2c9716741974c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9100000000-1a99493a3a2b7cd90ab7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-057i-0009000000-82305df67ccbbf29c9b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-1569000000-2357569e294b5cd93213 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03xr-6920000000-4c4ab4fcf33f767705de | 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 | Not Available |
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| PubChem Compound ID | Not Available |
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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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