1.0 2020-03-03 19:20:52 UTC 2020-04-22 15:54:55 UTC BMDB0063754 BMDB63754 Alanylhistidine AH Alanyl-histidine L-Ala-L-his N-L-Alanyl-L-histidine Alanylhistidine, (D-his-L-ala)-isomer a-H Dipeptide AH dipeptide Ala-his Alanine histidine dipeptide Alanine-histidine dipeptide L-Alanyl-L-histidine N-Alanylhistidine Alanylhistidine C9H14N4O3 226.236 226.106590327 (2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid (2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid 3253-17-6 C[C@H](N)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1 XZWXFWBHYRFLEF-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 Alanine and derivatives Alpha amino acid amides Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Histidine and derivatives Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Alanine or derivatives Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxamide group Carboxylic acid Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative 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 Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aromatic heteromonocyclic compounds dipeptide logp -2.80 ALOGPS logs -1.26 ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 3.36 ChemAxon pka_strongest_basic 8.39 ChemAxon iupac (2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid ChemAxon average_mass 226.236 ChemAxon mono_mass 226.106590327 ChemAxon smiles C[C@H](N)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O ChemAxon formula C9H14N4O3 ChemAxon inchi InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1 ChemAxon inchikey XZWXFWBHYRFLEF-FSPLSTOPSA-N ChemAxon polar_surface_area 121.1 ChemAxon refractivity 54.79 ChemAxon polarizability 21.76 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 145828 Specdb::NmrOneD 154190 Specdb::NmrOneD 154191 Specdb::NmrOneD 154192 Specdb::NmrOneD 154193 Specdb::NmrOneD 154194 Specdb::NmrOneD 154195 Specdb::NmrOneD 154196 Specdb::NmrOneD 154197 Specdb::NmrOneD 154198 Specdb::NmrOneD 154199 Specdb::NmrOneD 154200 Specdb::NmrOneD 154201 Specdb::NmrOneD 154202 Specdb::NmrOneD 154203 Specdb::NmrOneD 154204 Specdb::NmrOneD 154205 Specdb::NmrOneD 154206 Specdb::NmrOneD 154207 Specdb::NmrOneD 154208 Specdb::NmrOneD 154209 Specdb::MsMs 1317283 Specdb::MsMs 1317284 Specdb::MsMs 1317285 Specdb::MsMs 1431739 Specdb::MsMs 1431740 Specdb::MsMs 1431741 Specdb::MsMs 3222778 Specdb::MsMs 3222779 Specdb::MsMs 3222780 Specdb::MsMs 3222781 Specdb::MsMs 3222782 Specdb::MsMs 3222783 FDB111748 8013175 9837455 73771 CPD-13401