1.0 2020-03-03 19:30:31 UTC 2020-04-22 15:55:59 UTC BMDB0063925 BMDB63925 Histidylisoleucine (2S,3S)-2-{[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino}-3-methylpentanoic acid H-I H-I dipeptide HI HI dipeptide Histidine isoleucine dipeptide L-Histidinyl-L-isoleucine (2S,3S)-2-{[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino}-3-methylpentanoate His-ile Histidine-isoleucine dipeptide Histidinyl-isoleucine Histidinylisoleucine Histidyl-isoleucine L-His-L-ile L-Histidyl-L-isoleucine N-Histidinylisoleucine N-Histidylisoleucine N-L-Histidinyl-L-isoleucine N-L-Histidyl-L-isoleucine Histidylisoleucine C12H20N4O3 268.317 268.15354052 (2S,3S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-methylpentanoic acid (2S,3S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-methylpentanoic acid 129050-48-2 CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O InChI=1S/C12H20N4O3/c1-3-7(2)10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1 IDXZDKMBEXLFMB-HGNGGELXSA-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 Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Fatty amides Heteroaromatic compounds Histidine and derivatives Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Isoleucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids Organic oxides Secondary carboxylic acid amides Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative Isoleucine or derivatives 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 Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aromatic heteromonocyclic compounds logp -1.77 ALOGPS logs -1.82 ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 3.6 ChemAxon pka_strongest_basic 7.84 ChemAxon iupac (2S,3S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-methylpentanoic acid ChemAxon average_mass 268.317 ChemAxon mono_mass 268.15354052 ChemAxon smiles CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O ChemAxon formula C12H20N4O3 ChemAxon inchi InChI=1S/C12H20N4O3/c1-3-7(2)10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1 ChemAxon inchikey IDXZDKMBEXLFMB-HGNGGELXSA-N ChemAxon polar_surface_area 121.1 ChemAxon refractivity 68.39 ChemAxon polarizability 28.21 ChemAxon rotatable_bond_count 7 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 2261233 Specdb::MsMs 2261234 Specdb::MsMs 2261235 Specdb::MsMs 3077079 Specdb::MsMs 3077080 Specdb::MsMs 3077081 Specdb::CMs 163611 Specdb::NmrOneD 155650 Specdb::NmrOneD 155651 Specdb::NmrOneD 155652 Specdb::NmrOneD 155653 Specdb::NmrOneD 155654 Specdb::NmrOneD 155655 Specdb::NmrOneD 155656 Specdb::NmrOneD 155657 Specdb::NmrOneD 155658 Specdb::NmrOneD 155659 Specdb::NmrOneD 155660 Specdb::NmrOneD 155661 Specdb::NmrOneD 155662 Specdb::NmrOneD 155663 Specdb::NmrOneD 155664 Specdb::NmrOneD 155665 Specdb::NmrOneD 155666 Specdb::NmrOneD 155667 Specdb::NmrOneD 155668 Specdb::NmrOneD 155669 FDB111917 8075720 9900065 141437