3-Cyanoalanine
PubChem CID: 13538
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| Compound Synonyms | 3-Cyanoalanine, 2-amino-3-cyanopropanoic acid, beta-Cyanoalanine, ALANINE, 3-CYANO-, 923-01-3, BCNA, .beta.-Cyanoalanine, NGZ6PU7PK7, NSC-529055, beta-Cyanolalanine, cyanoalanine, b-Cyano-L-Alanine, cyano-l-alanine, NSC 529055, beta-cyanoalanin, .beta.-Cyanolalanine, UNII-NGZ6PU7PK7, SCHEMBL149791, 2-Amino-3-cyano-propionic acid, BXRLWGXPSRYJDZ-UHFFFAOYSA-N, CHEBI:132546, BDBM367674, propanoic acid, 2-amino-3-cyano-, NSC529055, DS-006405, EN300-1297298, US10227314, Compound 2-amino-3-cyanopropanoic acid, 3E8B5C62-B7AD-4B16-9B3D-3E2153F58601 |
|---|---|
| Topological Polar Surface Area | 87.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 8.0 |
| Description | Beta-cyanoalanine, also known as propargylglycine, is a member of the class of compounds known as alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Beta-cyanoalanine is soluble (in water) and an extremely strong acidic compound (based on its pKa). Beta-cyanoalanine can be found in broad bean, which makes beta-cyanoalanine a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-3-cyanopropanoic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | -3.7 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C4H6N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXRLWGXPSRYJDZ-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Synonyms | &beta, -cyanoalanine, &beta, -cyanolalanine, 3-Cyano-L-alanine, 3-cyanoalanine, Alanine, 3-cyano-, BCNA, Beta-cyano-l-alanine, Beta-cyanolalanine, L-3-Cyanoalanine, L-beta-cyanoalanine, Cyanoalanine, Propargylglycine, b-Cyanoalanine, Β-cyanoalanine, 3-Cyanoalanine, beta-cyano-D-Alanine, beta-cyano-L-Alanine, 3-Cyanoalanine, (L)-isomer, 3-Cyanoalanine, (D)-isomer |
| Compound Name | 3-Cyanoalanine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 114.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.043 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 114.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | 1.9029552 |
| Inchi | InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8) |
| Smiles | C(C#N)C(C(=O)O)N |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alpha amino acids |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all