1.0 2010-04-08 22:10:30 UTC 2018-05-29 01:02:50 UTC FDB013063 Sakacin A Production by Lactobacillus sake LB706 C12H24N4O4 288.3434 288.179755276 3-amino-3-[(1-{[tert-butyl(methyl)carbamoyl]amino}ethyl)carbamoyl]propanoic acid 3-amino-3-[(1-{[tert-butyl(methyl)carbamoyl]amino}ethyl)carbamoyl]propanoic acid 145266-47-3 CC(NC(=O)C(N)CC(O)=O)NC(=O)N(C)C(C)(C)C InChI=1S/C12H24N4O4/c1-7(14-10(19)8(13)6-9(17)18)15-11(20)16(5)12(2,3)4/h7-8H,6,13H2,1-5H3,(H,14,19)(H,15,20)(H,17,18) ACQJWVPNGVNRCD-UHFFFAOYSA-N belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Aspartic acid and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Alpha amino acid amides Amino acids Branched fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Ureas Aliphatic acyclic compound Alpha-amino acid amide Amine Amino acid Aspartic acid or derivatives Branched fatty acid Carbonic acid derivative Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Urea logp -0.14 ALOGPS logs -2.07 ALOGPS solubility 2.45e+00 g/l ALOGPS logp -3.5 ChemAxon pka_strongest_acidic 3.39 ChemAxon pka_strongest_basic 8.22 ChemAxon iupac 3-amino-3-[(1-{[tert-butyl(methyl)carbamoyl]amino}ethyl)carbamoyl]propanoic acid ChemAxon average_mass 288.3434 ChemAxon mono_mass 288.179755276 ChemAxon smiles CC(NC(=O)C(N)CC(O)=O)NC(=O)N(C)C(C)(C)C ChemAxon formula C12H24N4O4 ChemAxon inchi InChI=1S/C12H24N4O4/c1-7(14-10(19)8(13)6-9(17)18)15-11(20)16(5)12(2,3)4/h7-8H,6,13H2,1-5H3,(H,14,19)(H,15,20)(H,17,18) ChemAxon inchikey ACQJWVPNGVNRCD-UHFFFAOYSA-N ChemAxon polar_surface_area 124.76 ChemAxon refractivity 72.57 ChemAxon polarizability 29.99 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26037 Specdb::CMs 43923 Specdb::CMs 132324 Specdb::CMs 140058 Specdb::MsMs 88056 Specdb::MsMs 88057 Specdb::MsMs 88058 Specdb::MsMs 150705 Specdb::MsMs 150706 Specdb::MsMs 150707 Specdb::MsMs 2825233 Specdb::MsMs 2825234 Specdb::MsMs 2825235 Specdb::MsMs 2854339 Specdb::MsMs 2854340 Specdb::MsMs 2854341 Specdb::NmrOneD 126518 Specdb::NmrOneD 126519 Specdb::NmrOneD 126520 Specdb::NmrOneD 126521 Specdb::NmrOneD 126522 Specdb::NmrOneD 126523 Specdb::NmrOneD 126524 Specdb::NmrOneD 126525 Specdb::NmrOneD 126526 Specdb::NmrOneD 126527 Specdb::NmrOneD 126528 Specdb::NmrOneD 126529 Specdb::NmrOneD 126530 Specdb::NmrOneD 126531 Specdb::NmrOneD 126532 Specdb::NmrOneD 126533 Specdb::NmrOneD 126534 Specdb::NmrOneD 126535 Specdb::NmrOneD 126536 Specdb::NmrOneD 126537 HMDB34554 #<Reference:0x000055ce3105dd90>