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 20:00:13 UTC |
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Update Date | 2021-09-26 23:15:22 UTC |
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HMDB ID | HMDB0258443 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid |
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Description | 3-[(2-benzyl-1-hydroxy-3-sulfanylpropylidene)amino]propanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on 3-[(2-benzyl-1-hydroxy-3-sulfanylpropylidene)amino]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid 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 | OC(=O)CCNC(=O)C(CS)CC1=CC=CC=C1 InChI=1S/C13H17NO3S/c15-12(16)6-7-14-13(17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,14,17)(H,15,16) |
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Synonyms | Value | Source |
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3-[(2-Benzyl-1-hydroxy-3-sulfanylpropylidene)amino]propanoate | Generator | 3-[(2-Benzyl-1-hydroxy-3-sulphanylpropylidene)amino]propanoate | Generator | 3-[(2-Benzyl-1-hydroxy-3-sulphanylpropylidene)amino]propanoic acid | Generator | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoate | Generator | 3-[(2-Benzyl-3-sulphanylpropanoyl)amino]propanoate | Generator | 3-[(2-Benzyl-3-sulphanylpropanoyl)amino]propanoic acid | Generator |
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Chemical Formula | C13H17NO3S |
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Average Molecular Weight | 267.34 |
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Monoisotopic Molecular Weight | 267.092914585 |
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IUPAC Name | 3-(2-benzyl-3-sulfanylpropanamido)propanoic acid |
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Traditional Name | 3-(2-benzyl-3-sulfanylpropanamido)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CCNC(=O)C(CS)CC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C13H17NO3S/c15-12(16)6-7-14-13(17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,14,17)(H,15,16) |
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InChI Key | ZCTDTVUDURCGFX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon 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 | Beta amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta amino acid or derivatives
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Fatty amide
- Carboxamide group
- Secondary carboxylic acid amide
- Alkylthiol
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | |
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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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3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCNC(=O)C(CS[Si](C)(C)C)CC1=CC=CC=C1 | 2451.5 | Semi standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCNC(=O)C(CS[Si](C)(C)C)CC1=CC=CC=C1 | 2404.5 | Standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCNC(=O)C(CS[Si](C)(C)C)CC1=CC=CC=C1 | 2924.7 | Standard polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCN(C(=O)C(CS)CC1=CC=CC=C1)[Si](C)(C)C | 2348.0 | Semi standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCN(C(=O)C(CS)CC1=CC=CC=C1)[Si](C)(C)C | 2324.1 | Standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCN(C(=O)C(CS)CC1=CC=CC=C1)[Si](C)(C)C | 2914.8 | Standard polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TMS,isomer #3 | C[Si](C)(C)SCC(CC1=CC=CC=C1)C(=O)N(CCC(=O)O)[Si](C)(C)C | 2512.5 | Semi standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TMS,isomer #3 | C[Si](C)(C)SCC(CC1=CC=CC=C1)C(=O)N(CCC(=O)O)[Si](C)(C)C | 2465.3 | Standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TMS,isomer #3 | C[Si](C)(C)SCC(CC1=CC=CC=C1)C(=O)N(CCC(=O)O)[Si](C)(C)C | 3035.8 | Standard polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCN(C(=O)C(CS[Si](C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C | 2451.0 | Semi standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCN(C(=O)C(CS[Si](C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C | 2477.9 | Standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCN(C(=O)C(CS[Si](C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C | 2784.9 | Standard polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C(CS[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1 | 2935.8 | Semi standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C(CS[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1 | 2829.9 | Standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCNC(=O)C(CS[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1 | 3094.0 | Standard polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CS)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 2845.1 | Semi standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CS)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 2749.4 | Standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CS)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 3056.6 | Standard polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)SCC(CC1=CC=CC=C1)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C | 2995.2 | Semi standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)SCC(CC1=CC=CC=C1)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C | 2861.2 | Standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)SCC(CC1=CC=CC=C1)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C | 3183.1 | Standard polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CS[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 3182.3 | Semi standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CS[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 3077.1 | Standard non polar | 33892256 | 3-[(2-Benzyl-3-sulfanylpropanoyl)amino]propanoic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCN(C(=O)C(CS[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 3059.2 | Standard polar | 33892256 |
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