1.0 2020-03-03 19:20:54 UTC 2020-04-22 15:54:55 UTC BMDB0063755 BMDB63755 Alanylisoleucine AI L-Ala-L-ile a-I dipeptide AI dipeptide Ala-ile Alanine isoleucine dipeptide Alanine-isoleucine dipeptide Alanyl-isoleucine L-Alanyl-L-isoleucine N-Alanylisoleucine N-L-Alanyl-L-isoleucine Alanylisoleucine C9H18N2O3 202.254 202.131742448 (2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanoic acid (2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanoic acid 29727-65-9 CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=O InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1 ZSOICJZJSRWNHX-ACZMJKKPSA-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 Isoleucine and derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Secondary carboxylic acid amides Alanine or 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 Hydrocarbon derivative Isoleucine or derivatives Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid 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 Aliphatic acyclic compounds dipeptide logp -1.33 ALOGPS logs -0.71 ALOGPS logp -2 ChemAxon pka_strongest_acidic 3.96 ChemAxon pka_strongest_basic 8.39 ChemAxon iupac (2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanoic acid ChemAxon average_mass 202.254 ChemAxon mono_mass 202.131742448 ChemAxon smiles CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=O ChemAxon formula C9H18N2O3 ChemAxon inchi InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1 ChemAxon inchikey ZSOICJZJSRWNHX-ACZMJKKPSA-N ChemAxon polar_surface_area 92.42 ChemAxon refractivity 51.39 ChemAxon polarizability 21.34 ChemAxon rotatable_bond_count 5 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 149336 Specdb::MsMs 1287643 Specdb::MsMs 1287644 Specdb::MsMs 1287645 Specdb::MsMs 1402420 Specdb::MsMs 1402421 Specdb::MsMs 1402422 Specdb::MsMs 2235860 Specdb::MsMs 2237533 Specdb::MsMs 3222784 Specdb::MsMs 3222785 Specdb::MsMs 3222786 Specdb::MsMs 3222787 Specdb::MsMs 3222788 Specdb::MsMs 3222789 Specdb::NmrOneD 154210 Specdb::NmrOneD 154211 Specdb::NmrOneD 154212 Specdb::NmrOneD 154213 Specdb::NmrOneD 154214 Specdb::NmrOneD 154215 Specdb::NmrOneD 154216 Specdb::NmrOneD 154217 Specdb::NmrOneD 154218 Specdb::NmrOneD 154219 Specdb::NmrOneD 154220 Specdb::NmrOneD 154221 Specdb::NmrOneD 154222 Specdb::NmrOneD 154223 Specdb::NmrOneD 154224 Specdb::NmrOneD 154225 Specdb::NmrOneD 154226 Specdb::NmrOneD 154227 Specdb::NmrOneD 154228 Specdb::NmrOneD 154229 FDB111749 5730850 7408078 73805