1.0 2020-03-03 19:29:57 UTC 2020-04-22 15:55:55 UTC BMDB0063915 BMDB63915 Histidylalanine HA Histidinoalanine Histidinyl-alanine L-His-L-ala N-(2-Amino-2-carboxyethyl)histidine Histidinylalanine Histidinoalanine, (beta)-isomer H-a Dipeptide HA dipeptide His-ala Histidine alanine dipeptide Histidine-alanine dipeptide Histidyl-alanine L-Histidinyl-L-alanine L-Histidyl-L-alanine N-Histidinylalanine N-Histidylalanine N-L-Histidinyl-L-alanine N-L-Histidyl-L-alanine Histidylalanine C9H14N4O3 226.236 226.106590327 (2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]propanoic acid (2S)-2-[(2S)-2-amino-3-(3H-imidazol-4-yl)propanamido]propanoic acid 16874-75-2 C[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(O)=O InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)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 FRJIAZKQGSCKPQ-FSPLSTOPSA-N belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides Alanine and derivatives Amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboximidic acids Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Alanine or derivatives Alpha peptide Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Aromatic heteromonocyclic compounds dipeptide logp -2.84 ALOGPS logs -1.30 ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 3.39 ChemAxon pka_strongest_basic 8.02 ChemAxon iupac (2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]propanoic acid ChemAxon average_mass 226.236 ChemAxon mono_mass 226.106590327 ChemAxon smiles C[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(O)=O ChemAxon formula C9H14N4O3 ChemAxon inchi InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)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 FRJIAZKQGSCKPQ-FSPLSTOPSA-N ChemAxon polar_surface_area 121.1 ChemAxon refractivity 55.36 ChemAxon polarizability 22.2 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::MsMs 2376023 Specdb::MsMs 2376024 Specdb::MsMs 2376025 Specdb::MsMs 2560128 Specdb::MsMs 2560129 Specdb::MsMs 2560130 Specdb::CMs 131395 Specdb::CMs 139129 Specdb::NmrOneD 13982 Specdb::NmrOneD 13983 Specdb::NmrOneD 13984 Specdb::NmrOneD 13985 Specdb::NmrOneD 13986 Specdb::NmrOneD 13987 Specdb::NmrOneD 13988 Specdb::NmrOneD 13989 Specdb::NmrOneD 13990 Specdb::NmrOneD 13991 Specdb::NmrOneD 13992 Specdb::NmrOneD 13993 Specdb::NmrOneD 13994 Specdb::NmrOneD 13995 Specdb::NmrOneD 13996 Specdb::NmrOneD 13997 Specdb::NmrOneD 13998 Specdb::NmrOneD 13999 Specdb::NmrOneD 14000 Specdb::NmrOneD 14001 FDB111907 91418 101180 73924