1.0 2018-07-17 17:22:28 UTC 2020-04-22 15:51:43 UTC BMDB0062246 BMDB62246 Leucyl-Serine Leucyl-serine, also known as L-S dipeptide or leu-ser, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Leucyl-serine is possibly soluble (in water) and a very strong basic compound (based on its pKa). L-Leucyl-L-serine L-S Dipeptide Leu-ser Leucine serine dipeptide Leucine-serine dipeptide Leucylserine LS Dipeptide 2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-hydroxypropanoate C9H18N2O4 218.2502 218.126657074 2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-3-hydroxypropanoic acid 2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-3-hydroxypropanoic acid CC(C)CC(N)C(O)=NC(CO)C(O)=O InChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15) XGDCYUQSFDQISZ-UHFFFAOYSA-N belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides Alpha amino acid amides Amino acids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Leucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Primary alcohols Secondary carboxylic acid amides Serine and derivatives Alcohol Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Beta-hydroxy acid Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Hydrocarbon derivative Hydroxy acid Leucine or derivatives Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Primary aliphatic amine Primary amine Secondary carboxylic acid amide Serine or derivatives Aliphatic acyclic compounds logp -3.08 ALOGPS logs -1.70 ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 3.45 ChemAxon pka_strongest_basic 9.61 ChemAxon iupac 2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-3-hydroxypropanoic acid ChemAxon average_mass 218.2502 ChemAxon mono_mass 218.126657074 ChemAxon smiles CC(C)CC(N)C(O)=NC(CO)C(O)=O ChemAxon formula C9H18N2O4 ChemAxon inchi InChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15) ChemAxon inchikey XGDCYUQSFDQISZ-UHFFFAOYSA-N ChemAxon polar_surface_area 116.14 ChemAxon refractivity 53.53 ChemAxon polarizability 22.76 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 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 12929 Specdb::CMs 40986 Specdb::CMs 130879 Specdb::CMs 138613 Specdb::NmrOneD 14202 Specdb::NmrOneD 14203 Specdb::NmrOneD 14204 Specdb::NmrOneD 14205 Specdb::NmrOneD 14206 Specdb::NmrOneD 14207 Specdb::NmrOneD 14208 Specdb::NmrOneD 14209 Specdb::NmrOneD 14210 Specdb::NmrOneD 14211 Specdb::NmrOneD 14212 Specdb::NmrOneD 14213 Specdb::NmrOneD 14214 Specdb::NmrOneD 14215 Specdb::NmrOneD 14216 Specdb::NmrOneD 14217 Specdb::NmrOneD 14218 Specdb::NmrOneD 14219 Specdb::NmrOneD 14220 Specdb::NmrOneD 14221 Specdb::MsMs 294406 Specdb::MsMs 294407 Specdb::MsMs 294408 Specdb::MsMs 335113 Specdb::MsMs 335114 Specdb::MsMs 335115 Specdb::MsMs 3057512 Specdb::MsMs 3057513 Specdb::MsMs 3057514 Specdb::MsMs 3113615 Specdb::MsMs 3113616 Specdb::MsMs 3113617 Milk Raw milk, by UPLC-Q-TOF MS E Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601 FDB098212 2856650 3621685 Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601