1.0 2016-09-30 22:42:08 UTC 2020-04-22 15:06:59 UTC BMDB0001180 BMDB01180 N2-Succinyl-L-glutamic acid 5-semialdehyde (2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid N-(3-Carboxypropanoyl)-5-oxo-L-norvaline N-Succinyl-L-glutamate 5-semialdehyde (2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoate N-Succinyl-L-glutamic acid 5-semialdehyde N2-Succinyl-L-glutamate 5-semialdehyde C9H13NO6 231.2026 231.074287153 (2S)-2-(3-carboxypropanamido)-5-oxopentanoic acid (2S)-2-(3-carboxypropanamido)-5-oxopentanoic acid OC(=O)CCC(=O)N[C@@H](CCC=O)C(O)=O InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1 XTOKIEIBKARFSZ-LURJTMIESA-N belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids Alpha-hydrogen aldehydes Carboxylic acids Dicarboxylic acids and derivatives Fatty acids and conjugates Hydrocarbon derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Aldehyde Aliphatic acyclic compound Alpha-hydrogen aldehyde Carbonyl group Carboxamide group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative N-acyl-amine N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Aliphatic acyclic compounds dicarboxylic acid monoamide glutamic semialdehyde Solid logp -0.81 ALOGPS logs -1.62 ALOGPS logp -1.4 ChemAxon pka_strongest_acidic 3.38 ChemAxon pka_strongest_basic -1.5 ChemAxon iupac (2S)-2-(3-carboxypropanamido)-5-oxopentanoic acid ChemAxon average_mass 231.2026 ChemAxon mono_mass 231.074287153 ChemAxon smiles OC(=O)CCC(=O)N[C@@H](CCC=O)C(O)=O ChemAxon formula C9H13NO6 ChemAxon inchi InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1 ChemAxon inchikey XTOKIEIBKARFSZ-LURJTMIESA-N ChemAxon polar_surface_area 120.77 ChemAxon refractivity 50.7 ChemAxon polarizability 21.38 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 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::MsMs 27332 Specdb::MsMs 27333 Specdb::MsMs 27334 Specdb::MsMs 33890 Specdb::MsMs 33891 Specdb::MsMs 33892 Specdb::MsMs 2777396 Specdb::MsMs 2777397 Specdb::MsMs 2777398 Specdb::MsMs 2900673 Specdb::MsMs 2900674 Specdb::MsMs 2900675 Specdb::NmrOneD 146670 Specdb::NmrOneD 146671 Specdb::NmrOneD 146672 Specdb::NmrOneD 146673 Specdb::NmrOneD 146674 Specdb::NmrOneD 146675 Specdb::NmrOneD 146676 Specdb::NmrOneD 146677 Specdb::NmrOneD 146678 Specdb::NmrOneD 146679 Specdb::NmrOneD 146680 Specdb::NmrOneD 146681 Specdb::NmrOneD 146682 Specdb::NmrOneD 146683 Specdb::NmrOneD 146684 Specdb::NmrOneD 146685 Specdb::NmrOneD 146686 Specdb::NmrOneD 146687 Specdb::NmrOneD 146688 Specdb::NmrOneD 146689 Specdb::CMs 24304 Specdb::CMs 37961 Specdb::CMs 147690 C05932 FDB022470 389690 440848 27657 CPD-822 6061