1.0 2010-04-08 22:15:33 UTC 2015-07-21 06:51:27 UTC FDB021232 Pantothenamide Dietary supplement as a source of pantothenic acid D-pantothenamide Pantothenamide Pantothenamide, d- C9H18N2O4 218.2502 218.126657074 N-(2-carbamoylethyl)-2,4-dihydroxy-3,3-dimethylbutanamide N-(2-carbamoylethyl)-2,4-dihydroxy-3,3-dimethylbutanamide 7757-97-3 CC(C)(CO)C(O)C(=O)NCCC(N)=O InChI=1S/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15) AMMYIDAXRNSZSJ-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 Carbonyl compounds Hydrocarbon derivatives Monosaccharides N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Primary alcohols Primary carboxylic acid amides Secondary alcohols Secondary carboxylic acid amides Alcohol Aliphatic acyclic compound Beta amino acid or derivatives Carbonyl group Carboxamide group Fatty acyl Fatty amide Hydrocarbon derivative Monosaccharide N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Primary carboxylic acid amide Secondary alcohol Secondary carboxylic acid amide logp -1.32 ALOGPS logs -0.44 ALOGPS solubility 7.93e+01 g/l ALOGPS melting_point Mp 114-116° (99-101°) logp -2.2 ChemAxon pka_strongest_acidic 12.69 ChemAxon pka_strongest_basic -1.8 ChemAxon iupac N-(2-carbamoylethyl)-2,4-dihydroxy-3,3-dimethylbutanamide ChemAxon average_mass 218.2502 ChemAxon mono_mass 218.126657074 ChemAxon smiles CC(C)(CO)C(O)C(=O)NCCC(N)=O ChemAxon formula C9H18N2O4 ChemAxon inchi InChI=1S/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15) ChemAxon inchikey AMMYIDAXRNSZSJ-UHFFFAOYSA-N ChemAxon polar_surface_area 112.65 ChemAxon refractivity 53.33 ChemAxon polarizability 22.29 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19885 Specdb::CMs 47252 Specdb::CMs 133948 Specdb::CMs 141682 Specdb::MsMs 71862 Specdb::MsMs 71863 Specdb::MsMs 71864 Specdb::MsMs 130620 Specdb::MsMs 130621 Specdb::MsMs 130622 Specdb::MsMs 2710730 Specdb::MsMs 2710731 Specdb::MsMs 2710732 Specdb::MsMs 2995490 Specdb::MsMs 2995491 Specdb::MsMs 2995492 Specdb::NmrOneD 46162 Specdb::NmrOneD 46163 Specdb::NmrOneD 46164 Specdb::NmrOneD 46165 Specdb::NmrOneD 46166 Specdb::NmrOneD 46167 Specdb::NmrOneD 46168 Specdb::NmrOneD 46169 Specdb::NmrOneD 46170 Specdb::NmrOneD 46171 Specdb::NmrOneD 46172 Specdb::NmrOneD 46173 Specdb::NmrOneD 46174 Specdb::NmrOneD 46175 Specdb::NmrOneD 46176 Specdb::NmrOneD 46177 Specdb::NmrOneD 46178 Specdb::NmrOneD 46179 Specdb::NmrOneD 46180 Specdb::NmrOneD 46181 HMDB41313 #<Reference:0x000055ce320f3d30> #<Reference:0x000055ce320f3ab0>