1.0 2020-03-03 19:32:32 UTC 2020-04-22 15:56:12 UTC BMDB0063960 BMDB63960 Leucyl-Asparagine L-Leucyl-L-asparagine L-N Dipeptide Leu-asn Leucine asparagine dipeptide Leucine-asparagine dipeptide Leucylasparagine LN Dipeptide 2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoate C10H19N3O4 245.2756 245.137556111 2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid 2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid CC(C)CC(N)C(=O)NC(CC(N)=O)C(O)=O InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17) MLTRLIITQPXHBJ-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 Asparagine and derivatives Branched fatty acids 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 carboxylic acid amides Secondary carboxylic acid amides Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Asparagine or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative 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 aliphatic amine Primary amine Primary carboxylic acid amide Secondary carboxylic acid amide Aliphatic acyclic compounds logp -2.75 ALOGPS logs -1.59 ALOGPS logp -3.6 ChemAxon pka_strongest_acidic 3.71 ChemAxon pka_strongest_basic 8.43 ChemAxon iupac 2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid ChemAxon average_mass 245.2756 ChemAxon mono_mass 245.137556111 ChemAxon smiles CC(C)CC(N)C(=O)NC(CC(N)=O)C(O)=O ChemAxon formula C10H19N3O4 ChemAxon inchi InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17) ChemAxon inchikey MLTRLIITQPXHBJ-UHFFFAOYSA-N ChemAxon polar_surface_area 135.51 ChemAxon refractivity 59.33 ChemAxon polarizability 25.11 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 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 14572 Specdb::CMs 40975 Specdb::CMs 146251 Specdb::MsMs 298219 Specdb::MsMs 298220 Specdb::MsMs 298221 Specdb::MsMs 339949 Specdb::MsMs 339950 Specdb::MsMs 339951 Specdb::MsMs 2673422 Specdb::MsMs 2673423 Specdb::MsMs 2673424 Specdb::MsMs 3031763 Specdb::MsMs 3031764 Specdb::MsMs 3031765 Specdb::NmrOneD 155990 Specdb::NmrOneD 155991 Specdb::NmrOneD 155992 Specdb::NmrOneD 155993 Specdb::NmrOneD 155994 Specdb::NmrOneD 155995 Specdb::NmrOneD 155996 Specdb::NmrOneD 155997 Specdb::NmrOneD 155998 Specdb::NmrOneD 155999 Specdb::NmrOneD 156000 Specdb::NmrOneD 156001 Specdb::NmrOneD 156002 Specdb::NmrOneD 156003 Specdb::NmrOneD 156004 Specdb::NmrOneD 156005 Specdb::NmrOneD 156006 Specdb::NmrOneD 156007 Specdb::NmrOneD 156008 Specdb::NmrOneD 156009 FDB111952 3341296 4128305