1.0 2010-04-08 22:07:38 UTC 2025-11-18 23:04:54 UTC FDB007482 beta-Cyanoalanine 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. β-cyanoalanine β-cyanolalanine 3-Cyano-L-alanine 3-cyanoalanine Alanine, 3-cyano- BCNA Beta-cyano-l-alanine Beta-cyanolalanine L-3-Cyanoalanine L-beta-cyanoalanine C4H6N2O2 114.1026 114.042927446 2-amino-3-cyanopropanoic acid 2-amino-3-cyanopropanoic acid 923-01-3 NC(CC#N)C(O)=O InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8) BXRLWGXPSRYJDZ-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Amino acids Carbonyl compounds Carboxylic acids Fatty acids and conjugates Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Nitriles Organic oxides Organopnictogen compounds Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Carbonitrile Carbonyl group Carboxylic acid Fatty acid Hydrocarbon derivative Monocarboxylic acid or derivatives Nitrile Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine logp -2.38 ALOGPS logs -0.56 ALOGPS solubility 3.13e+01 g/l ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 0.23 ChemAxon pka_strongest_basic 7.23 ChemAxon iupac 2-amino-3-cyanopropanoic acid ChemAxon average_mass 114.1026 ChemAxon mono_mass 114.042927446 ChemAxon smiles NC(CC#N)C(O)=O ChemAxon formula C4H6N2O2 ChemAxon inchi InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8) ChemAxon inchikey BXRLWGXPSRYJDZ-UHFFFAOYSA-N ChemAxon polar_surface_area 87.11 ChemAxon refractivity 25.51 ChemAxon polarizability 10.33 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 20246 Specdb::MsMs 20247 Specdb::MsMs 20248 Specdb::MsMs 21797 Specdb::MsMs 21798 Specdb::MsMs 21799 Specdb::MsMs 3403015 Specdb::MsMs 3403016 Specdb::MsMs 3403017 Specdb::MsMs 3403018 Specdb::MsMs 3403019 Specdb::MsMs 3403020 Specdb::CMs 104614 Specdb::CMs 116614 Specdb::CMs 817145 Specdb::CMs 817146 Specdb::CMs 817147 Specdb::CMs 817148 Specdb::NmrOneD 202667 Specdb::NmrOneD 202668 Specdb::NmrOneD 202669 Specdb::NmrOneD 202670 Specdb::NmrOneD 202671 Specdb::NmrOneD 202672 Specdb::NmrOneD 202673 Specdb::NmrOneD 202674 Specdb::NmrOneD 202675 Specdb::NmrOneD 202676 Specdb::NmrOneD 202677 Specdb::NmrOneD 202678 Specdb::NmrOneD 202679 Specdb::NmrOneD 202680 Specdb::NmrOneD 202681 Specdb::NmrOneD 202682 Specdb::NmrOneD 202683 Specdb::NmrOneD 202684 Specdb::NmrOneD 202685 Specdb::NmrOneD 202686 16934 Broad bean Type 1 specific Vicia faba 3906