1.0 2020-03-03 19:27:32 UTC 2020-04-22 15:55:39 UTC BMDB0063873 BMDB63873 Glutamylisoleucine (2S,3S)-2-[(2S)-2-Amino-4-carboxybutanamido]-3-methylpentanoic acid (4S)-4-Amino-5-{[(1S,2S)-1-carboxy-2-methylbutyl]amino}-5-oxopentanoic acid alpha-Glu-ile alpha-Glutamylisoleucine alpha-L-Glu-L-ile alpha-L-Glutamyl-L-isoleucine E-I EI Glutamic acid isoleucine dipeptide N-Glutamylisoleucine (2S,3S)-2-[(2S)-2-Amino-4-carboxybutanamido]-3-methylpentanoate (4S)-4-Amino-5-{[(1S,2S)-1-carboxy-2-methylbutyl]amino}-5-oxopentanoate a-Glu-ile Α-glu-ile a-Glutamylisoleucine Α-glutamylisoleucine a-L-Glu-L-ile Α-L-glu-L-ile a-L-Glutamyl-L-isoleucine Α-L-glutamyl-L-isoleucine Glutamate isoleucine dipeptide e-I dipeptide EI dipeptide Glu-ile Glutamate-isoleucine dipeptide L-Glutamyl-L-isoleucine L-Α-glutamyl-L-isoleucine N-Α-glutamylisoleucine N-Α-L-glutamyl-L-isoleucine N-L-Α-glutamylisoleucine N-L-Α-glutamyl-L-isoleucine L-alpha-Glutamyl-L-isoleucine N-alpha-Glutamylisoleucine N-alpha-L-Glutamyl-L-isoleucine N-L-alpha-Glutamylisoleucine N-L-alpha-Glutamyl-L-isoleucine L-Glu-L-ile N-L-Glutamyl-L-isoleucine Glutamyl-isoleucine Glutamic acid-isoleucine dipeptide (2S,3S)-2-{[(2S)-2-amino-4-carboxy-1-hydroxybutylidene]amino}-3-methylpentanoate Glutamylisoleucine C11H20N2O5 260.29 260.137221752 (2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanoic acid (2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanoic acid 5879-22-1 CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-10(16)7(12)4-5-8(14)15/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,9-/m0/s1 SNFUTDLOCQQRQD-ZKWXMUAHSA-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 Amino fatty acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Glutamic acid and derivatives Hydrocarbon derivatives Isoleucine and derivatives Methyl-branched fatty acids Monoalkylamines N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Secondary carboxylic acid amides Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Amino fatty acid Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Fatty acyl Fatty amide Glutamic acid or derivatives Hydrocarbon derivative Isoleucine or derivatives Methyl-branched fatty acid 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 Organonitrogen compound Organooxygen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aliphatic acyclic compounds logp -2.69 ALOGPS logs -1.57 ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 3.44 ChemAxon pka_strongest_basic 8.45 ChemAxon iupac (2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanoic acid ChemAxon average_mass 260.29 ChemAxon mono_mass 260.137221752 ChemAxon smiles CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O ChemAxon formula C11H20N2O5 ChemAxon inchi InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-10(16)7(12)4-5-8(14)15/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,9-/m0/s1 ChemAxon inchikey SNFUTDLOCQQRQD-ZKWXMUAHSA-N ChemAxon polar_surface_area 129.72 ChemAxon refractivity 62.18 ChemAxon polarizability 26.35 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 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 152213 Specdb::MsMs 1301209 Specdb::MsMs 1301210 Specdb::MsMs 1301211 Specdb::MsMs 1415797 Specdb::MsMs 1415798 Specdb::MsMs 1415799 Specdb::MsMs 3223531 Specdb::MsMs 3223532 Specdb::MsMs 3223533 Specdb::MsMs 3224521 Specdb::MsMs 3224522 Specdb::MsMs 3224523 Specdb::NmrOneD 105478 Specdb::NmrOneD 105479 Specdb::NmrOneD 105480 Specdb::NmrOneD 105481 Specdb::NmrOneD 105482 Specdb::NmrOneD 105483 Specdb::NmrOneD 105484 Specdb::NmrOneD 105485 Specdb::NmrOneD 105486 Specdb::NmrOneD 105487 Specdb::NmrOneD 105488 Specdb::NmrOneD 105489 Specdb::NmrOneD 105490 Specdb::NmrOneD 105491 Specdb::NmrOneD 105492 Specdb::NmrOneD 105493 Specdb::NmrOneD 105494 Specdb::NmrOneD 105495 Specdb::NmrOneD 105496 Specdb::NmrOneD 105497 FDB111866 7989605 9813855 141436