Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 09:24:53 UTC |
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Update Date | 2021-09-24 09:24:53 UTC |
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HMDB ID | HMDB0304389 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | indole-3-acetyl-valine |
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Description | N-(1-carboxy-2-methylpropyl)-2-(1H-indol-3-yl)ethanecarboximidate belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-(1-carboxy-2-methylpropyl)-2-(1H-indol-3-yl)ethanecarboximidate. |
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Structure | CC(C)C(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-1 |
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Synonyms | Value | Source |
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N-(1-Carboxy-2-methylpropyl)-2-(1H-indol-3-yl)ethanecarboximidic acid | Generator | IAA-val | MetaCyc | IAA-valine | MetaCyc |
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Chemical Formula | C15H17N2O3 |
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Average Molecular Weight | 273.313 |
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Monoisotopic Molecular Weight | 273.124465995 |
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IUPAC Name | 2-[2-(1H-indol-3-yl)acetamido]-3-methylbutanoate |
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Traditional Name | 2-[2-(1H-indol-3-yl)acetamido]-3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O |
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InChI Identifier | InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-1 |
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InChI Key | AZEGJHGXTSUPPG-UHFFFAOYSA-M |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
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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 | N-acyl-alpha amino acids |
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Alternative Parents | |
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Substituents | - N-acyl-alpha-amino acid
- Valine or derivatives
- 3-alkylindole
- Indole
- Indole or derivatives
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Secondary carboxylic acid amide
- Carboxamide group
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organoheterocyclic compound
- Azacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organic anion
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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indole-3-acetyl-valine,1TMS,isomer #1 | CC(C)C(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 2435.1 | Semi standard non polar | 33892256 | indole-3-acetyl-valine,1TMS,isomer #1 | CC(C)C(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 2375.3 | Standard non polar | 33892256 | indole-3-acetyl-valine,1TMS,isomer #1 | CC(C)C(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 3031.1 | Standard polar | 33892256 | indole-3-acetyl-valine,1TMS,isomer #2 | CC(C)C(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)[O-] | 2437.8 | Semi standard non polar | 33892256 | indole-3-acetyl-valine,1TMS,isomer #2 | CC(C)C(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)[O-] | 2387.9 | Standard non polar | 33892256 | indole-3-acetyl-valine,1TMS,isomer #2 | CC(C)C(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)[O-] | 3027.6 | Standard polar | 33892256 | indole-3-acetyl-valine,2TMS,isomer #1 | CC(C)C(C(=O)[O-])N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2431.0 | Semi standard non polar | 33892256 | indole-3-acetyl-valine,2TMS,isomer #1 | CC(C)C(C(=O)[O-])N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2431.1 | Standard non polar | 33892256 | indole-3-acetyl-valine,2TMS,isomer #1 | CC(C)C(C(=O)[O-])N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2787.3 | Standard polar | 33892256 | indole-3-acetyl-valine,1TBDMS,isomer #1 | CC(C)C(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2681.8 | Semi standard non polar | 33892256 | indole-3-acetyl-valine,1TBDMS,isomer #1 | CC(C)C(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2591.1 | Standard non polar | 33892256 | indole-3-acetyl-valine,1TBDMS,isomer #1 | CC(C)C(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3083.1 | Standard polar | 33892256 | indole-3-acetyl-valine,1TBDMS,isomer #2 | CC(C)C(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)[O-] | 2651.0 | Semi standard non polar | 33892256 | indole-3-acetyl-valine,1TBDMS,isomer #2 | CC(C)C(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)[O-] | 2577.5 | Standard non polar | 33892256 | indole-3-acetyl-valine,1TBDMS,isomer #2 | CC(C)C(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)[O-] | 3094.1 | Standard polar | 33892256 | indole-3-acetyl-valine,2TBDMS,isomer #1 | CC(C)C(C(=O)[O-])N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2870.5 | Semi standard non polar | 33892256 | indole-3-acetyl-valine,2TBDMS,isomer #1 | CC(C)C(C(=O)[O-])N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2837.2 | Standard non polar | 33892256 | indole-3-acetyl-valine,2TBDMS,isomer #1 | CC(C)C(C(=O)[O-])N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2937.9 | Standard polar | 33892256 |
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