1.0 2020-03-10 16:59:26 UTC 2020-04-22 18:55:23 UTC BMDB0095992 BMDB95992 Neuromedin B (1-3) Gly-asn-leu (2R)-2-{[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-4-methylpentanoate C12H22N4O5 302.3269 302.159019834 (2R)-2-[(2S)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanoic acid (2R)-2-[(2S)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanoic acid CC(C)C[C@@H](NC(=O)[C@H](CC(O)=N)NC(=O)CN)C(O)=O InChI=1S/C12H22N4O5/c1-6(2)3-8(12(20)21)16-11(19)7(4-9(14)17)15-10(18)5-13/h6-8H,3-5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/t7-,8+/m0/s1 JVWPPCWUDRJGAE-JGVFFNPUSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Alpha amino acid amides Amino acids Asparagine and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Leucine and derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Primary carboxylic acid amides Secondary carboxylic acid amides Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Asparagine or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Leucine or derivatives Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Primary carboxylic acid amide Secondary carboxylic acid amide Aliphatic acyclic compounds logp -2.93 ALOGPS logs -2.96 ALOGPS logp -6.5 ChemAxon pka_strongest_acidic -0.72 ChemAxon pka_strongest_basic 13.01 ChemAxon iupac (2R)-2-[(2S)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanoic acid ChemAxon average_mass 302.3269 ChemAxon mono_mass 302.159019834 ChemAxon smiles CC(C)C[C@@H](NC(=O)[C@H](CC(O)=N)NC(=O)CN)C(O)=O ChemAxon formula C12H22N4O5 ChemAxon inchi InChI=1S/C12H22N4O5/c1-6(2)3-8(12(20)21)16-11(19)7(4-9(14)17)15-10(18)5-13/h6-8H,3-5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/t7-,8+/m0/s1 ChemAxon inchikey JVWPPCWUDRJGAE-JGVFFNPUSA-N ChemAxon polar_surface_area 165.6 ChemAxon refractivity 83.07 ChemAxon polarizability 29.95 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 6 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::NmrOneD 98418 Specdb::NmrOneD 98419 Specdb::NmrOneD 98420 Specdb::NmrOneD 98421 Specdb::NmrOneD 98422 Specdb::NmrOneD 98423 Specdb::NmrOneD 98424 Specdb::NmrOneD 98425 Specdb::NmrOneD 98426 Specdb::NmrOneD 98427 Specdb::NmrOneD 98428 Specdb::NmrOneD 98429 Specdb::NmrOneD 98430 Specdb::NmrOneD 98431 Specdb::NmrOneD 98432 Specdb::NmrOneD 98433 Specdb::NmrOneD 98434 Specdb::NmrOneD 98435 Specdb::NmrOneD 98436 Specdb::NmrOneD 98437 Specdb::CMs 21813 Specdb::CMs 40031 Specdb::CMs 168654 Specdb::MsMs 314467 Specdb::MsMs 314468 Specdb::MsMs 314469 Specdb::MsMs 360217 Specdb::MsMs 360218 Specdb::MsMs 360219 Specdb::MsMs 2781211 Specdb::MsMs 2781212 Specdb::MsMs 2781213 Specdb::MsMs 2924632 Specdb::MsMs 2924633 Specdb::MsMs 2924634 30776674 FDB029244 174895 53481577