1.0 2011-09-21 01:53:10 UTC 2015-07-21 06:59:40 UTC FDB029284 Spermic acid 2 Spermic acid 2 is a diamide which is identified as urinary metabolites of putrescine and spermine, and was subsequently identified and quantified in urines of healthy persons and cancer patients [HMDB] 1,4-butanediamine-N,N'-dipropanoate 1,4-butanediamine-N,N'-dipropanoic acid ASpA N,N'-bis(2-carboxyethyl)-1,4-diaminobutane tetramethylenediamine-N,N'-dipropionate tetramethylenediamine-N,N'-dipropionic acid C10H20N2O4 232.2768 232.142307138 3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid 3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid 14209-33-7 OC(=O)CCNCCCCNCCC(O)=O InChI=1S/C10H20N2O4/c13-9(14)3-7-11-5-1-2-6-12-8-4-10(15)16/h11-12H,1-8H2,(H,13,14)(H,15,16) DGMOQCHIPOPXEK-UHFFFAOYSA-N belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta amino acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Amino acids Carbonyl compounds Carboxylic acids Dialkylamines Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organopnictogen compounds Aliphatic acyclic compound Amine Amino acid Beta amino acid or derivatives Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary aliphatic amine Secondary amine Solid logp -2.54 ALOGPS logs -2.34 ALOGPS solubility 1.07e+00 g/l ALOGPS logp -5.5 ChemAxon pka_strongest_acidic 3.49 ChemAxon pka_strongest_basic 10.82 ChemAxon iupac 3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid ChemAxon average_mass 232.2768 ChemAxon mono_mass 232.142307138 ChemAxon smiles OC(=O)CCNCCCCNCCC(O)=O ChemAxon formula C10H20N2O4 ChemAxon inchi InChI=1S/C10H20N2O4/c13-9(14)3-7-11-5-1-2-6-12-8-4-10(15)16/h11-12H,1-8H2,(H,13,14)(H,15,16) ChemAxon inchikey DGMOQCHIPOPXEK-UHFFFAOYSA-N ChemAxon polar_surface_area 98.66 ChemAxon refractivity 58.5 ChemAxon polarizability 25.39 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10378 Specdb::CMs 40051 Specdb::CMs 165194 Specdb::MsMs 288889 Specdb::MsMs 288890 Specdb::MsMs 288891 Specdb::MsMs 328150 Specdb::MsMs 328151 Specdb::MsMs 328152 Specdb::MsMs 2295327 Specdb::MsMs 2295328 Specdb::MsMs 2295329 Specdb::MsMs 2640817 Specdb::MsMs 2640818 Specdb::MsMs 2640819 Specdb::NmrOneD 152110 Specdb::NmrOneD 152111 Specdb::NmrOneD 152112 Specdb::NmrOneD 152113 Specdb::NmrOneD 152114 Specdb::NmrOneD 152115 Specdb::NmrOneD 152116 Specdb::NmrOneD 152117 Specdb::NmrOneD 152118 Specdb::NmrOneD 152119 Specdb::NmrOneD 152120 Specdb::NmrOneD 152121 Specdb::NmrOneD 152122 Specdb::NmrOneD 152123 Specdb::NmrOneD 152124 Specdb::NmrOneD 152125 Specdb::NmrOneD 152126 Specdb::NmrOneD 152127 Specdb::NmrOneD 152128 Specdb::NmrOneD 152129 HMDB13075