2.0 2012-10-10 12:15:13 -0600 2015-06-03 17:25:53 -0600 ECMDB23080 M2MDB003470 D-Ala-D-Ala D-Ala-D-Ala is a dipeptide composed of two D-alanine residues. It is assembled via the enzyme D-alanine--D-alanine ligase B. D-Ala-D-Ala is a critical component to cell wall (peptidoglycan) biogenesis in E. coli. (D-Ala)2 D-Alanyl-D-alanine H-D-Ala-D-Ala-OH C6H12N2O3 160.1711 160.08479226 (2R)-2-[(2R)-2-aminopropanamido]propanoic acid D-ala-D-ala CC(N)C(O)=NC(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) DEFJQIDDEAULHB-UHFFFAOYSA-N logp -2.64 ALOGPS logs -0.36 ALOGPS solubility 7.07e+01 g/l 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 CC(N)C(O)=NC(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) ChemAxon inchikey DEFJQIDDEAULHB-UHFFFAOYSA-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 Specdb::CMs 9705 Specdb::CMs 38608 Specdb::CMs 102679 Specdb::CMs 102680 Specdb::CMs 102681 Specdb::CMs 102682 Specdb::CMs 175152 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 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 601 16576