1.0 2010-04-08 22:15:33 UTC 2018-05-29 01:50:10 UTC FDB021228 (2S,4S)-Monatin Constituent of the roots of Schlerochiton ilicifolius. High intensity sweetener (-)-Monatin C14H16N2O5 292.2872 292.105921632 4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid monatin 146142-94-1 NC(CC(O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O InChI=1S/C14H16N2O5/c15-10(12(17)18)6-14(21,13(19)20)5-8-7-16-11-4-2-1-3-9(8)11/h1-4,7,10,16,21H,5-6,15H2,(H,17,18)(H,19,20) RMLYXMMBIZLGAQ-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds 1,3-aminoalcohols 3-alkylindoles Alpha hydroxy acids and derivatives Amino acids Amino fatty acids Aralkylamines Azacyclic compounds Benzenoids Branched fatty acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Medium-chain hydroxy acids and derivatives Monoalkylamines Organic oxides Organopnictogen compounds Substituted pyrroles Tertiary alcohols 1,3-aminoalcohol 3-alkylindole Alcohol Alpha-amino acid Alpha-hydroxy acid Amine Amino acid Amino fatty acid Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Branched fatty acid Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Fatty acyl Heteroaromatic compound Heterocyclic fatty acid Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Indole Indole or derivatives Medium-chain fatty acid Medium-chain hydroxy acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Pyrrole Substituted pyrrole Tertiary alcohol logp -1.87 ALOGPS logs -2.07 ALOGPS solubility 2.48e+00 g/l ALOGPS melting_point Mp 216-220 efferv.° logp -2 ChemAxon pka_strongest_acidic 2.08 ChemAxon pka_strongest_basic 9.15 ChemAxon iupac 4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid ChemAxon average_mass 292.2872 ChemAxon mono_mass 292.105921632 ChemAxon smiles NC(CC(O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O ChemAxon formula C14H16N2O5 ChemAxon inchi InChI=1S/C14H16N2O5/c15-10(12(17)18)6-14(21,13(19)20)5-8-7-16-11-4-2-1-3-9(8)11/h1-4,7,10,16,21H,5-6,15H2,(H,17,18)(H,19,20) ChemAxon inchikey RMLYXMMBIZLGAQ-UHFFFAOYSA-N ChemAxon polar_surface_area 136.64 ChemAxon refractivity 73.16 ChemAxon polarizability 28.41 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 9704 Specdb::MsMs 9705 Specdb::MsMs 9706 Specdb::MsMs 16376 Specdb::MsMs 16377 Specdb::MsMs 16378 Specdb::MsMs 2463858 Specdb::MsMs 2463859 Specdb::MsMs 2463860 Specdb::MsMs 2501888 Specdb::MsMs 2501889 Specdb::MsMs 2501890 Specdb::NmrOneD 46142 Specdb::NmrOneD 46143 Specdb::NmrOneD 46144 Specdb::NmrOneD 46145 Specdb::NmrOneD 46146 Specdb::NmrOneD 46147 Specdb::NmrOneD 46148 Specdb::NmrOneD 46149 Specdb::NmrOneD 46150 Specdb::NmrOneD 46151 Specdb::NmrOneD 46152 Specdb::NmrOneD 46153 Specdb::NmrOneD 46154 Specdb::NmrOneD 46155 Specdb::NmrOneD 46156 Specdb::NmrOneD 46157 Specdb::NmrOneD 46158 Specdb::NmrOneD 46159 Specdb::NmrOneD 46160 Specdb::NmrOneD 46161 Specdb::CMs 22350 Specdb::CMs 47248 Specdb::CMs 126136 Specdb::CMs 131541 Specdb::CMs 139275 Specdb::CMs 935642 Specdb::CMs 935643 Specdb::CMs 935644 Specdb::CMs 935645 Specdb::CMs 935646 Specdb::CMs 935647 Specdb::CMs 935648 Specdb::CMs 935649 Specdb::CMs 935650 Specdb::CMs 935651 Specdb::CMs 935652 Specdb::CMs 935653 Specdb::CMs 935654 Specdb::CMs 935655 Specdb::CMs 935656 Specdb::CMs 935657 Specdb::CMs 935658 Specdb::CMs 935659 Specdb::CMs 935660 Specdb::CMs 935661 HMDB41309 #<Reference:0x000055ce31a035e8>