1.0 2020-03-03 19:42:39 UTC 2020-04-22 15:57:17 UTC BMDB0064132 BMDB64132 Valylasparagine L-Val-L-asn V-N VN L-Valyl-L-asparagine N2-L-Valyl-L-asparagine N2-Valylasparagine V-N Dipeptide VN Dipeptide Val-asn Valine asparagine dipeptide Valine-asparagine dipeptide Valyl-asparagine Valylasparagine C9H17N3O4 231.252 231.121906039 (2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carbamoylpropanoic acid (2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carbamoylpropanoic acid 66170-00-1 CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O InChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1 WITCOKQIPFWQQD-FSPLSTOPSA-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 acid salts Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Primary carboxylic acid amides 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 Asparagine or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid salt Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative 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 Primary carboxylic acid amide Secondary carboxylic acid amide Valine or derivatives Aliphatic acyclic compounds dipeptide logp -2.94 ALOGPS logs -1.37 ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 3.64 ChemAxon pka_strongest_basic 8.51 ChemAxon iupac (2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carbamoylpropanoic acid ChemAxon average_mass 231.252 ChemAxon mono_mass 231.121906039 ChemAxon smiles CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O ChemAxon formula C9H17N3O4 ChemAxon inchi InChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1 ChemAxon inchikey WITCOKQIPFWQQD-FSPLSTOPSA-N ChemAxon polar_surface_area 135.51 ChemAxon refractivity 54.65 ChemAxon polarizability 22.68 ChemAxon rotatable_bond_count 6 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 148033 Specdb::MsMs 2391787 Specdb::MsMs 2391788 Specdb::MsMs 2391789 Specdb::MsMs 2570789 Specdb::MsMs 2570790 Specdb::MsMs 2570791 Specdb::NmrOneD 108038 Specdb::NmrOneD 108039 Specdb::NmrOneD 108040 Specdb::NmrOneD 108041 Specdb::NmrOneD 108042 Specdb::NmrOneD 108043 Specdb::NmrOneD 108044 Specdb::NmrOneD 108045 Specdb::NmrOneD 108046 Specdb::NmrOneD 108047 Specdb::NmrOneD 108048 Specdb::NmrOneD 108049 Specdb::NmrOneD 108050 Specdb::NmrOneD 108051 Specdb::NmrOneD 108052 Specdb::NmrOneD 108053 Specdb::NmrOneD 108054 Specdb::NmrOneD 108055 Specdb::NmrOneD 108056 Specdb::NmrOneD 108057 FDB112124 5383157 7020200 73698