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 09:21:47 UTC |
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Update Date | 2021-09-24 09:21:47 UTC |
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HMDB ID | HMDB0304382 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | indole-3-acetyl-isoleucine |
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Description | N-(1-carboxy-2-methylbutyl)-2-(1H-indol-3-yl)ethanecarboximidate belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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 N-(1-carboxy-2-methylbutyl)-2-(1H-indol-3-yl)ethanecarboximidate. |
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Structure | CCC(C)C(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-1 |
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Synonyms | Value | Source |
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N-(1-Carboxy-2-methylbutyl)-2-(1H-indol-3-yl)ethanecarboximidic acid | Generator | Indole-3-acetyl-ile | MetaCyc | IAA-ile | MetaCyc |
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Chemical Formula | C16H19N2O3 |
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Average Molecular Weight | 287.34 |
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Monoisotopic Molecular Weight | 287.14011606 |
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IUPAC Name | 2-[2-(1H-indol-3-yl)acetamido]-3-methylpentanoate |
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Traditional Name | 2-[2-(1H-indol-3-yl)acetamido]-3-methylpentanoate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O |
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InChI Identifier | InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-1 |
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InChI Key | WPTUQMUCTTVOFW-UHFFFAOYSA-M |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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 | Isoleucine and derivatives |
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Alternative Parents | |
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Substituents | - Isoleucine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid 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
- Azacycle
- Organoheterocyclic compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- 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 | | Show more...
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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-isoleucine,1TMS,isomer #1 | CCC(C)C(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 2516.0 | Semi standard non polar | 33892256 | indole-3-acetyl-isoleucine,1TMS,isomer #1 | CCC(C)C(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 2464.6 | Standard non polar | 33892256 | indole-3-acetyl-isoleucine,1TMS,isomer #1 | CCC(C)C(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 3096.7 | Standard polar | 33892256 | indole-3-acetyl-isoleucine,1TMS,isomer #2 | CCC(C)C(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)[O-] | 2537.7 | Semi standard non polar | 33892256 | indole-3-acetyl-isoleucine,1TMS,isomer #2 | CCC(C)C(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)[O-] | 2468.3 | Standard non polar | 33892256 | indole-3-acetyl-isoleucine,1TMS,isomer #2 | CCC(C)C(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)[O-] | 3099.8 | Standard polar | 33892256 | indole-3-acetyl-isoleucine,2TMS,isomer #1 | CCC(C)C(C(=O)[O-])N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2500.5 | Semi standard non polar | 33892256 | indole-3-acetyl-isoleucine,2TMS,isomer #1 | CCC(C)C(C(=O)[O-])N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2497.8 | Standard non polar | 33892256 | indole-3-acetyl-isoleucine,2TMS,isomer #1 | CCC(C)C(C(=O)[O-])N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 2871.6 | Standard polar | 33892256 | indole-3-acetyl-isoleucine,1TBDMS,isomer #1 | CCC(C)C(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2761.2 | Semi standard non polar | 33892256 | indole-3-acetyl-isoleucine,1TBDMS,isomer #1 | CCC(C)C(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2676.6 | Standard non polar | 33892256 | indole-3-acetyl-isoleucine,1TBDMS,isomer #1 | CCC(C)C(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3153.5 | Standard polar | 33892256 | indole-3-acetyl-isoleucine,1TBDMS,isomer #2 | CCC(C)C(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)[O-] | 2744.2 | Semi standard non polar | 33892256 | indole-3-acetyl-isoleucine,1TBDMS,isomer #2 | CCC(C)C(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)[O-] | 2659.8 | Standard non polar | 33892256 | indole-3-acetyl-isoleucine,1TBDMS,isomer #2 | CCC(C)C(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)[O-] | 3168.4 | Standard polar | 33892256 | indole-3-acetyl-isoleucine,2TBDMS,isomer #1 | CCC(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 | 2937.0 | Semi standard non polar | 33892256 | indole-3-acetyl-isoleucine,2TBDMS,isomer #1 | CCC(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 | 2893.1 | Standard non polar | 33892256 | indole-3-acetyl-isoleucine,2TBDMS,isomer #1 | CCC(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 | 3020.0 | Standard polar | 33892256 |
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