1.0 2010-04-08 22:15:45 UTC 2025-11-19 02:38:20 UTC FDB021520 N-(5-Methyl-3-oxohexyl)alanine Constituent of false sago (Cycas circinalis) (Cycadaceae) N-(5-Methyl-3-oxohexyl)alanine C10H19NO3 201.2628 201.136493479 2-[(5-methyl-3-oxohexyl)amino]propanoic acid 2-[(5-methyl-3-oxohexyl)amino]propanoic acid CC(C)CC(=O)CCNC(C)C(O)=O InChI=1S/C10H19NO3/c1-7(2)6-9(12)4-5-11-8(3)10(13)14/h7-8,11H,4-6H2,1-3H3,(H,13,14) VHHUMCJOXTZJOX-UHFFFAOYSA-N belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Alanine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Alpha amino acids Amino acids Beta-amino ketones Carboxylic acids Dialkylamines Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Alanine or derivatives Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Beta-aminoketone Carbonyl group Carboxylic acid Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary aliphatic amine Secondary amine logp -0.99 ALOGPS logs -1.68 ALOGPS solubility 4.25e+00 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 2.15 ChemAxon pka_strongest_basic 9.95 ChemAxon iupac 2-[(5-methyl-3-oxohexyl)amino]propanoic acid ChemAxon average_mass 201.2628 ChemAxon mono_mass 201.136493479 ChemAxon smiles CC(C)CC(=O)CCNC(C)C(O)=O ChemAxon formula C10H19NO3 ChemAxon inchi InChI=1S/C10H19NO3/c1-7(2)6-9(12)4-5-11-8(3)10(13)14/h7-8,11H,4-6H2,1-3H3,(H,13,14) ChemAxon inchikey VHHUMCJOXTZJOX-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 53.38 ChemAxon polarizability 22.35 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14402 Specdb::CMs 47374 Specdb::CMs 136269 Specdb::CMs 144003 Specdb::MsIr 9288 Specdb::MsIr 9289 Specdb::MsIr 9290 Specdb::NmrOneD 47302 Specdb::NmrOneD 47303 Specdb::NmrOneD 47304 Specdb::NmrOneD 47305 Specdb::NmrOneD 47306 Specdb::NmrOneD 47307 Specdb::NmrOneD 47308 Specdb::NmrOneD 47309 Specdb::NmrOneD 47310 Specdb::NmrOneD 47311 Specdb::NmrOneD 47312 Specdb::NmrOneD 47313 Specdb::NmrOneD 47314 Specdb::NmrOneD 47315 Specdb::NmrOneD 47316 Specdb::NmrOneD 47317 Specdb::NmrOneD 47318 Specdb::NmrOneD 47319 Specdb::NmrOneD 47320 Specdb::NmrOneD 47321 Specdb::MsMs 9032 Specdb::MsMs 9033 Specdb::MsMs 9034 Specdb::MsMs 15704 Specdb::MsMs 15705 Specdb::MsMs 15706 Specdb::MsMs 2363723 Specdb::MsMs 2363724 Specdb::MsMs 2363725 Specdb::MsMs 2601761 Specdb::MsMs 2601762 Specdb::MsMs 2601763 HMDB41540 #<Reference:0x00007f093c103848>