1.0 2020-03-03 19:43:11 UTC 2020-04-22 15:57:20 UTC BMDB0064141 BMDB64141 Valylleucine L-Val-L-leu N-L-Valyl-L-leucine Valyl-leucine VL L-Valyl-L-leucine N-Valylleucine V-L Dipeptide VL Dipeptide Val-leu Valine leucine dipeptide Valine-leucine dipeptide Valylleucine C11H22N2O3 230.308 230.163042576 (2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanoic acid (2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanoic acid 3989-97-7 CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1 XCTHZFGSVQBHBW-IUCAKERBSA-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 Carbonyl compounds Carboxylic acid salts Carboxylic acids Hydrocarbon derivatives Leucine and derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Secondary carboxylic acid amides Valine and derivatives Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid salt Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Leucine or derivatives Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Valine or derivatives Aliphatic acyclic compounds dipeptide logp -1.21 ALOGPS logs -1.43 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 4.07 ChemAxon pka_strongest_basic 8.51 ChemAxon iupac (2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanoic acid ChemAxon average_mass 230.308 ChemAxon mono_mass 230.163042576 ChemAxon smiles CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O ChemAxon formula C11H22N2O3 ChemAxon inchi InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1 ChemAxon inchikey XCTHZFGSVQBHBW-IUCAKERBSA-N ChemAxon polar_surface_area 92.42 ChemAxon refractivity 60.46 ChemAxon polarizability 25.03 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 3 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::MsMs 2297656 Specdb::MsMs 2297657 Specdb::MsMs 2297658 Specdb::MsMs 2638096 Specdb::MsMs 2638097 Specdb::MsMs 2638098 Specdb::CMs 150070 Specdb::NmrOneD 108178 Specdb::NmrOneD 108179 Specdb::NmrOneD 108180 Specdb::NmrOneD 108181 Specdb::NmrOneD 108182 Specdb::NmrOneD 108183 Specdb::NmrOneD 108184 Specdb::NmrOneD 108185 Specdb::NmrOneD 108186 Specdb::NmrOneD 108187 Specdb::NmrOneD 108188 Specdb::NmrOneD 108189 Specdb::NmrOneD 108190 Specdb::NmrOneD 108191 Specdb::NmrOneD 108192 Specdb::NmrOneD 108193 Specdb::NmrOneD 108194 Specdb::NmrOneD 108195 Specdb::NmrOneD 108196 Specdb::NmrOneD 108197 FDB112133 5361221 6993117 75013