| Canonical Smiles | CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C=O)NC(=O)C |
|---|---|
| IUPAC Name | (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid |
| InChIKey | BGFYQRSQECIBIB-PEXQALLHSA-N |
| INCHI | 1S/C14H23N3O6/c1-7(2)12(16-9(4)19)14(23)15-8(3)13(22)17-10(6-18)5-11(20)21/h6-8,10,12H,5H2,1-4H3,(H,15,23)(H,16,19)(H,17,22)(H,20,21)/t8-,10-,12-/m0/s1 |
| Isomeric SMILES | C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)C |
| WGK Germany | 3 |
| PubChem CID | 644194 |
| Molecular Weight | 329.35 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Peptidomimetics |
| Subclass | Hybrid peptides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hybrid peptides |
| Alternative Parents | Dipeptides Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Beta amino acids and derivatives Branched fatty acids N-acyl amines Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Aldehydes Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hybrid peptide - Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - Alanine or derivatives - Beta amino acid or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Branched fatty acid - Fatty acyl - Fatty acid - N-acyl-amine - Fatty amide - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Aldehyde - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. |
| External Descriptors | Not available |
| Molecular Weight | 329.350 g/mol |
|---|---|
| XLogP3 | -1.700 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Exact Mass | 329.159 Da |
| Monoisotopic Mass | 329.159 Da |
| Topological Polar Surface Area | 142.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 477.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
