| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-03 19:23:13 UTC |
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| Update Date | 2020-04-22 15:55:11 UTC |
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| BMDB ID | BMDB0063798 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Asparaginylisoleucine |
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| Description | Asparaginylisoleucine, also known as N-I or H-L-asn-L-ile-OH, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Asparaginylisoleucine. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (2S,3S)-2-{[(2S)-2,4-diamino-4-oxobutanoyl]amino}-3-methylpentanoic acid | ChEBI | | Asparagine isoleucine dipeptide | ChEBI | | Asparagine-isoleucine dipeptide | ChEBI | | Asparaginyl-isoleucine | ChEBI | | H-L-Asn-L-ile-OH | ChEBI | | L-Asn-L-ile | ChEBI | | N-I | ChEBI | | N-I dipeptide | ChEBI | | NI | ChEBI | | NI dipeptide | ChEBI | | (2S,3S)-2-{[(2S)-2,4-diamino-4-oxobutanoyl]amino}-3-methylpentanoate | Generator | | (2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-methylpentanoate | HMDB | | Asn-ile | HMDB | | L-Asparaginyl-L-isoleucine | HMDB | | Asparaginylisoleucine | ChEBI |
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| Chemical Formula | C10H19N3O4 |
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| Average Molecular Weight | 245.279 |
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| Monoisotopic Molecular Weight | 245.137556104 |
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| IUPAC Name | (2S,3S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylpentanoic acid |
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| Traditional Name | (2S,3S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylpentanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C10H19N3O4/c1-3-5(2)8(10(16)17)13-9(15)6(11)4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t5-,6-,8-/m0/s1 |
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| InChI Key | MQLZLIYPFDIDMZ-HAFWLYHUSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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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 | Dipeptides |
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| Alternative Parents | |
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| Substituents | - Alpha-dipeptide
- Isoleucine or derivatives
- Asparagine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- N-acyl-l-alpha-amino acid
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Branched fatty acid
- Methyl-branched fatty acid
- N-acyl-amine
- Fatty amide
- Fatty acid
- Fatty acyl
- Primary carboxylic acid amide
- Amino acid or derivatives
- Secondary carboxylic acid amide
- Carboxamide group
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen 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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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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