1.0 2020-03-03 19:42:32 UTC 2020-04-22 15:57:16 UTC BMDB0064130 BMDB64130 Valylalanine L-Val-L-ala VA Valyl-alanine L-Valyl-L-alanine N-L-Valyl-L-alanine N-Valylalanine V-a Dipeptide VA dipeptide Val-ala Valine alanine dipeptide Valine-alanine dipeptide Valylalanine C8H16N2O3 188.227 188.116092383 (2S)-2-[(2S)-2-amino-3-methylbutanamido]propanoic acid (2S)-2-[(2S)-2-amino-3-methylbutanamido]propanoic acid 27493-61-4 CC(C)[C@H](N)C(=O)N[C@@H](C)C(O)=O InChI=1S/C8H16N2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1 HSRXSKHRSXRCFC-WDSKDSINSA-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 Alanine and derivatives Alpha amino acid amides Amino 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 Secondary carboxylic acid amides Valine and derivatives Alanine or derivatives Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid salt 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 Secondary carboxylic acid amide Valine or derivatives Aliphatic acyclic compounds dipeptide logp -1.80 ALOGPS logs -0.64 ALOGPS logp -2.5 ChemAxon pka_strongest_acidic 3.9 ChemAxon pka_strongest_basic 8.51 ChemAxon iupac (2S)-2-[(2S)-2-amino-3-methylbutanamido]propanoic acid ChemAxon average_mass 188.227 ChemAxon mono_mass 188.116092383 ChemAxon smiles CC(C)[C@H](N)C(=O)N[C@@H](C)C(O)=O ChemAxon formula C8H16N2O3 ChemAxon inchi InChI=1S/C8H16N2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1 ChemAxon inchikey HSRXSKHRSXRCFC-WDSKDSINSA-N ChemAxon polar_surface_area 92.42 ChemAxon refractivity 46.79 ChemAxon polarizability 19.61 ChemAxon rotatable_bond_count 4 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::CMs 169344 Specdb::NmrOneD 107998 Specdb::NmrOneD 107999 Specdb::NmrOneD 108000 Specdb::NmrOneD 108001 Specdb::NmrOneD 108002 Specdb::NmrOneD 108003 Specdb::NmrOneD 108004 Specdb::NmrOneD 108005 Specdb::NmrOneD 108006 Specdb::NmrOneD 108007 Specdb::NmrOneD 108008 Specdb::NmrOneD 108009 Specdb::NmrOneD 108010 Specdb::NmrOneD 108011 Specdb::NmrOneD 108012 Specdb::NmrOneD 108013 Specdb::NmrOneD 108014 Specdb::NmrOneD 108015 Specdb::NmrOneD 108016 Specdb::NmrOneD 108017 Specdb::MsMs 2329218 Specdb::MsMs 2329219 Specdb::MsMs 2329220 Specdb::MsMs 2635993 Specdb::MsMs 2635994 Specdb::MsMs 2635995 FDB112122 5360762 6992637 75008