1.0 2016-09-30 23:20:06 UTC 2020-04-22 15:16:49 UTC BMDB0006078 BMDB06078 Putreanine N-(2-Carboxyethyl)putrescine N-(4-Aminobutyl)-3-aminopropionic acid N-(4-Aminobutyl)-beta-alanine 3-[(4-Azaniumylbutyl)amino]propanoate C7H17N2O2 161.2221 161.129002798 3-[(4-azaniumylbutyl)amino]propanoic acid 3-[(4-ammoniobutyl)amino]propanoic acid 25887-39-2 [NH3+]CCCCNCCC(O)=O InChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1 BTSHXVLJDRJCMM-UHFFFAOYSA-O 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. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives Amino acids Carbonyl compounds Carboxylic acids Dialkylamines Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic cations Organic oxides Organopnictogen compounds Aliphatic acyclic compound Amine Amino acid Beta amino acid or derivatives Carbonyl group Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary aliphatic amine Secondary amine Aliphatic acyclic compounds Solid logp -2.40 ALOGPS logs -1.33 ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 4.05 ChemAxon pka_strongest_basic 10.69 ChemAxon iupac 3-[(4-azaniumylbutyl)amino]propanoic acid ChemAxon average_mass 161.2221 ChemAxon mono_mass 161.129002798 ChemAxon smiles [NH3+]CCCCNCCC(O)=O ChemAxon formula C7H17N2O2 ChemAxon inchi InChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1 ChemAxon inchikey BTSHXVLJDRJCMM-UHFFFAOYSA-O ChemAxon polar_surface_area 76.97 ChemAxon refractivity 54.23 ChemAxon polarizability 18.47 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 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 23302 Specdb::CMs 38955 Specdb::CMs 158036 Specdb::MsMs 84531 Specdb::MsMs 84532 Specdb::MsMs 84533 Specdb::MsMs 146412 Specdb::MsMs 146413 Specdb::MsMs 146414 Specdb::MsMs 2825377 Specdb::MsMs 2825378 Specdb::MsMs 2825379 Specdb::NmrOneD 67652 Specdb::NmrOneD 67653 Specdb::NmrOneD 67654 Specdb::NmrOneD 67655 Specdb::NmrOneD 67656 Specdb::NmrOneD 67657 Specdb::NmrOneD 67658 Specdb::NmrOneD 67659 Specdb::NmrOneD 67660 Specdb::NmrOneD 67661 Specdb::NmrOneD 67662 Specdb::NmrOneD 67663 Specdb::NmrOneD 67664 Specdb::NmrOneD 67665 Specdb::NmrOneD 67666 Specdb::NmrOneD 67667 Specdb::NmrOneD 67668 Specdb::NmrOneD 67669 Specdb::NmrOneD 67670 Specdb::NmrOneD 67671 FDB023827 21232259 53477800 89478