Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 01:14:37 UTC |
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Update Date | 2021-09-26 22:58:10 UTC |
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HMDB ID | HMDB0248073 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Leucylleucine methyl ester |
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Description | 2-amino-N-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4-methylpentanimidic acid 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. Based on a literature review very few articles have been published on 2-amino-N-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4-methylpentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Leucylleucine methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Leucylleucine methyl ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C InChI=1S/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16) |
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Synonyms | Value | Source |
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2-Amino-N-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4-methylpentanimidate | Generator |
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Chemical Formula | C13H26N2O3 |
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Average Molecular Weight | 258.362 |
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Monoisotopic Molecular Weight | 258.194342705 |
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IUPAC Name | methyl 2-(2-amino-4-methylpentanamido)-4-methylpentanoate |
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Traditional Name | methyl 2-(2-amino-4-methylpentanamido)-4-methylpentanoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C |
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InChI Identifier | InChI=1S/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16) |
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InChI Key | AJMOLNFDYWTVQW-UHFFFAOYSA-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
- Leucine or derivatives
- Alpha-amino acid ester
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Fatty acid ester
- Fatty acyl
- Fatty amide
- N-acyl-amine
- Methyl ester
- Amino acid or derivatives
- Carboxamide group
- Carboxylic acid ester
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Primary aliphatic amine
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Amine
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Leucylleucine methyl ester,1TMS,isomer #1 | COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C | 1807.6 | Semi standard non polar | 33892256 | Leucylleucine methyl ester,1TMS,isomer #1 | COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C | 1839.0 | Standard non polar | 33892256 | Leucylleucine methyl ester,1TMS,isomer #1 | COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C | 2435.9 | Standard polar | 33892256 | Leucylleucine methyl ester,1TMS,isomer #2 | COC(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C | 1784.4 | Semi standard non polar | 33892256 | Leucylleucine methyl ester,1TMS,isomer #2 | COC(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C | 1842.6 | Standard non polar | 33892256 | Leucylleucine methyl ester,1TMS,isomer #2 | COC(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C | 2651.6 | Standard polar | 33892256 | Leucylleucine methyl ester,2TMS,isomer #1 | COC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C | 1879.8 | Semi standard non polar | 33892256 | Leucylleucine methyl ester,2TMS,isomer #1 | COC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C | 1937.0 | Standard non polar | 33892256 | Leucylleucine methyl ester,2TMS,isomer #1 | COC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C)[Si](C)(C)C | 2223.3 | Standard polar | 33892256 | Leucylleucine methyl ester,2TMS,isomer #2 | COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1965.1 | Semi standard non polar | 33892256 | Leucylleucine methyl ester,2TMS,isomer #2 | COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1978.7 | Standard non polar | 33892256 | Leucylleucine methyl ester,2TMS,isomer #2 | COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2340.0 | Standard polar | 33892256 | Leucylleucine methyl ester,3TMS,isomer #1 | COC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2054.7 | Semi standard non polar | 33892256 | Leucylleucine methyl ester,3TMS,isomer #1 | COC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2081.7 | Standard non polar | 33892256 | Leucylleucine methyl ester,3TMS,isomer #1 | COC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2147.9 | Standard polar | 33892256 | Leucylleucine methyl ester,1TBDMS,isomer #1 | COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C | 2016.1 | Semi standard non polar | 33892256 | Leucylleucine methyl ester,1TBDMS,isomer #1 | COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C | 2031.0 | Standard non polar | 33892256 | Leucylleucine methyl ester,1TBDMS,isomer #1 | COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C | 2508.6 | Standard polar | 33892256 | Leucylleucine methyl ester,1TBDMS,isomer #2 | COC(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C(C)(C)C | 2006.3 | Semi standard non polar | 33892256 | Leucylleucine methyl ester,1TBDMS,isomer #2 | COC(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C(C)(C)C | 2032.3 | Standard non polar | 33892256 | Leucylleucine methyl ester,1TBDMS,isomer #2 | COC(=O)C(CC(C)C)N(C(=O)C(N)CC(C)C)[Si](C)(C)C(C)(C)C | 2706.3 | Standard polar | 33892256 | Leucylleucine methyl ester,2TBDMS,isomer #1 | COC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2300.6 | Semi standard non polar | 33892256 | Leucylleucine methyl ester,2TBDMS,isomer #1 | COC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2313.5 | Standard non polar | 33892256 | Leucylleucine methyl ester,2TBDMS,isomer #1 | COC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2458.3 | Standard polar | 33892256 | Leucylleucine methyl ester,2TBDMS,isomer #2 | COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2418.1 | Semi standard non polar | 33892256 | Leucylleucine methyl ester,2TBDMS,isomer #2 | COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2340.1 | Standard non polar | 33892256 | Leucylleucine methyl ester,2TBDMS,isomer #2 | COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2503.6 | Standard polar | 33892256 | Leucylleucine methyl ester,3TBDMS,isomer #1 | COC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2719.7 | Semi standard non polar | 33892256 | Leucylleucine methyl ester,3TBDMS,isomer #1 | COC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2626.1 | Standard non polar | 33892256 | Leucylleucine methyl ester,3TBDMS,isomer #1 | COC(=O)C(CC(C)C)N(C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2481.3 | Standard polar | 33892256 |
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