3-cyano-L-alanine
PubChem CID: 439742
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | beta-Cyano-L-alanine, 6232-19-5, 3-Cyano-L-alanine, L-Alanine, 3-cyano-, (2S)-2-amino-3-cyanopropanoic acid, L-3-Cyanoalanine, B75AJA4DCJ, L-beta-Cyanoalanine, .beta.-Cyano-L-alanine, H-BETA-CYANO-ALA-OH, AI3-51827, L-2-Amino-3-cyanopropanoic acid, UNII-B75AJA4DCJ, CHEMBL4172293, CHEBI:16934, ALANINE, 3-CYANO-, L-, (S)-2-Amino-3-cyanopropanoic acid, cyanoalanine, b-Cyano-L-Alanine, L-Cyanoalanine, 3-cyano-l-ala, 3-Cyano-L-alanine, (2S)-2-Amino-3-cyanopropanoic Acid, L-2-Amino-3-cyanopropanoic Acid, L-3-Cyanoalanine, L-ss-Cyanoalanine ss-Cyano-L-alanine, , MFCD00021722, H--Cyano-Ala-OH, beta -cyano-L-Alanine, L-.BETA.-CYANOALANINE, SCHEMBL149790, GTPL8859, beta-Cyano-L-alanine, >=95%, DTXSID90977873, BDBM50279941, (alphaS)-amino-3-cyanopropanoic acid, AKOS006275063, b-Cyano-L-Ala-OH, 3-Cyano-L-alanine, FC47678, FD21131, AS-48970, DB-257299, HY-125773, CS-0099303, NS00094422, Propanoic acid, 2-amino-3-cyano-, (2S)-, C02512, EN300-1298414, (S)-2-Amino-3-cyanopropionic acid (H-L-Cpa-OH), Q27075129, A740A769-D4DF-406C-9771-A8916684F667 |
|---|---|
| Topological Polar Surface Area | 87.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 8.0 |
| Description | 3-cyano-l-alanine, also known as L-beta-cyanoalanine or 3-cyanoalanine, (D)-isomer, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. 3-cyano-l-alanine is soluble (in water) and an extremely strong acidic compound (based on its pKa). 3-cyano-l-alanine can be found in a number of food items such as conch, abiyuch, rubus (blackberry, raspberry), and lemon thyme, which makes 3-cyano-l-alanine a potential biomarker for the consumption of these food products. 3-cyano-l-alanine exists in all living organisms, ranging from bacteria to humans. |
| 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 | 1.0 |
| Uniprot Id | P19440, Q9UJ14, Q6P531, P36269, P32929 |
| Iupac Name | (2S)-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-VKHMYHEASA-N |
| Fcsp3 | 0.5 |
| Logs | -5.163 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.073 |
| Synonyms | L-beta-Cyanoalanine, L-b-Cyanoalanine, L-β-Cyanoalanine, beta-Cyanoalanine, 3-Cyanoalanine, beta-Cyano-L-alanine, 3-Cyanoalanine, (L)-isomer, L-3-Cyanoalanine, (2S)-2-Amino-3-cyanopropanoic acid, (2S)-2-Amino-3-cyanopropionic acid, 2-Amino-3-cyanopropanoic acid, 2-Amino-3-cyanopropionic acid, 3-Cyano-L-alanine, L-2-Amino-3-cyanopropanoic acid, L-2-Amino-3-cyanopropionic acid, β-Cyano-L-alanine, β-Cyanoalanine |
| Compound Name | 3-cyano-L-alanine |
| 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)/t3-/m0/s1 |
| Smiles | C(C#N)[C@@H](C(=O)O)N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | L-alpha-amino acids |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all