1.0 2016-09-30 23:04:48 UTC 2020-05-11 20:49:19 UTC BMDB0003459 BMDB03459 D-Alanyl-D-alanine D-Alanyl-D-alanine, also known as D-ala-D-ala or ala-ala, 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. D-Alanyl-D-alanine is possibly soluble (in water) and a very strong basic compound (based on its pKa). D-Alanyl-D-alanine exists in all living organisms, ranging from bacteria to humans. (D-Ala)2 D-Ala-D-ala H-D-Ala-D-ala-OH Alanyl-D-alanine Ala-ala H-Ala-ala-OH Alanylalanine Alanylalanine, (D)-isomer Alanylalanine, (D-ala)-(L-ala)-isomer Alanylalanine, (L)-isomer Alanylalanine, (L-ala)-(D-ala)-isomer Alanylalanine, (L-ala)-(DL-ala)-isomer Dialanine D-Alanyl-L-alanine L-Alanyl-D-alanine Di-L-alanine D-Alanylalanine L-Alanyl-L-alanine N-D-Alanyl-L-alanine N-L-Alanyl-D-alanine C6H12N2O3 160.1711 160.08479226 (2R)-2-[(2R)-2-aminopropanamido]propanoic acid D-ala-D-ala 923-16-0 C[C@@H](N)C(=O)N[C@H](C)C(O)=O InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1 DEFJQIDDEAULHB-QWWZWVQMSA-N 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. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides Alanine and derivatives Alpha amino acid amides Amino acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Alanine or derivatives Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aliphatic acyclic compounds dipeptide Solid logp -2.64 ALOGPS logs -0.36 ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 3.73 ChemAxon pka_strongest_basic 8.39 ChemAxon iupac (2R)-2-[(2R)-2-aminopropanamido]propanoic acid ChemAxon average_mass 160.1711 ChemAxon mono_mass 160.08479226 ChemAxon smiles C[C@@H](N)C(=O)N[C@H](C)C(O)=O ChemAxon formula C6H12N2O3 ChemAxon inchi InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1 ChemAxon inchikey DEFJQIDDEAULHB-QWWZWVQMSA-N ChemAxon polar_surface_area 92.42 ChemAxon refractivity 37.79 ChemAxon polarizability 15.66 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 9705 Specdb::CMs 38608 Specdb::CMs 102679 Specdb::CMs 102680 Specdb::CMs 102681 Specdb::CMs 102682 Specdb::CMs 175152 Specdb::MsIr 1984 Specdb::MsIr 1985 Specdb::MsIr 1986 Specdb::MsMs 28733 Specdb::MsMs 28734 Specdb::MsMs 28735 Specdb::MsMs 35291 Specdb::MsMs 35292 Specdb::MsMs 35293 Specdb::MsMs 448131 Specdb::MsMs 2231352 Specdb::MsMs 2232870 Specdb::MsMs 2671263 Specdb::MsMs 2671264 Specdb::MsMs 2671265 Specdb::MsMs 3010989 Specdb::MsMs 3010990 Specdb::MsMs 3010991 Specdb::NmrOneD 22002 Specdb::NmrOneD 22003 Specdb::NmrOneD 22004 Specdb::NmrOneD 22005 Specdb::NmrOneD 22006 Specdb::NmrOneD 22007 Specdb::NmrOneD 22008 Specdb::NmrOneD 22009 Specdb::NmrOneD 22010 Specdb::NmrOneD 22011 Specdb::NmrOneD 22012 Specdb::NmrOneD 22013 Specdb::NmrOneD 22014 Specdb::NmrOneD 22015 Specdb::NmrOneD 22016 Specdb::NmrOneD 22017 Specdb::NmrOneD 22018 Specdb::NmrOneD 22019 Specdb::NmrOneD 22020 Specdb::NmrOneD 22021 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB003740 4573916 C00993 5460362 16576 C00019576 D-ALA-D-ALA 6937 Neuhaus, Francis C. Enzymic synthesis of D-alanyl-D-alanine. Biochemical and Biophysical Research Communications (1960), 3 401-5. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828