1.0 2020-03-03 19:24:22 UTC 2020-04-22 15:55:18 UTC BMDB0063818 BMDB63818 Aspartyl-Leucine Asp-leu Aspartate leucine dipeptide Aspartate-leucine dipeptide Aspartylleucine D-L Dipeptide DL Dipeptide L-Aspartyl-L-leucine 2-[(2-Amino-3-carboxy-1-hydroxypropylidene)amino]-4-methylpentanoate C10H18N2O5 246.2603 246.121571696 2-(2-amino-3-carboxypropanamido)-4-methylpentanoic acid 2-(2-amino-3-carboxypropanamido)-4-methylpentanoic acid CC(C)CC(NC(=O)C(N)CC(O)=O)C(O)=O InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17) ZVDPYSVOZFINEE-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 Aspartic acid and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Leucine and derivatives Methyl-branched fatty acids Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds 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 Aspartic acid or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Leucine or derivatives Methyl-branched fatty acid 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 Secondary carboxylic acid amide Aliphatic acyclic compounds logp -2.83 ALOGPS logs -1.63 ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 3.33 ChemAxon pka_strongest_basic 8.53 ChemAxon iupac 2-(2-amino-3-carboxypropanamido)-4-methylpentanoic acid ChemAxon average_mass 246.2603 ChemAxon mono_mass 246.121571696 ChemAxon smiles CC(C)CC(NC(=O)C(N)CC(O)=O)C(O)=O ChemAxon formula C10H18N2O5 ChemAxon inchi InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17) ChemAxon inchikey ZVDPYSVOZFINEE-UHFFFAOYSA-N ChemAxon polar_surface_area 129.72 ChemAxon refractivity 57.5 ChemAxon polarizability 24.51 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 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 26091 Specdb::CMs 40845 Specdb::CMs 137811 Specdb::CMs 145545 Specdb::MsMs 323812 Specdb::MsMs 323813 Specdb::MsMs 323814 Specdb::MsMs 372064 Specdb::MsMs 372065 Specdb::MsMs 372066 Specdb::MsMs 3223192 Specdb::MsMs 3223193 Specdb::MsMs 3223194 Specdb::MsMs 3223195 Specdb::MsMs 3223196 Specdb::MsMs 3223197 Specdb::NmrOneD 13562 Specdb::NmrOneD 13563 Specdb::NmrOneD 13564 Specdb::NmrOneD 13565 Specdb::NmrOneD 13566 Specdb::NmrOneD 13567 Specdb::NmrOneD 13568 Specdb::NmrOneD 13569 Specdb::NmrOneD 13570 Specdb::NmrOneD 13571 Specdb::NmrOneD 13572 Specdb::NmrOneD 13573 Specdb::NmrOneD 13574 Specdb::NmrOneD 13575 Specdb::NmrOneD 13576 Specdb::NmrOneD 13577 Specdb::NmrOneD 13578 Specdb::NmrOneD 13579 Specdb::NmrOneD 13580 Specdb::NmrOneD 13581 FDB111811 332962 295006