1.0 2010-04-08 22:09:46 UTC 2019-11-26 03:05:16 UTC FDB011684 N5-(4-Methoxybenzyl)glutamine Constituent of the xylem sap of the roots of Cucurbita maxima x Cucurbita moschata. N5-(4-Methoxybenzyl)glutamine is found in fruits and japanese pumpkin. N5-(4-Methoxybenzyl)glutamine C13H18N2O4 266.293 266.126657074 2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid 2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid COC1=CC=C(CNC(=O)CCC(N)C(O)=O)C=C1 InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18) MLNAECTVQFEWFD-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homomonocyclic compounds Alkyl aryl ethers Amino acids Anisoles Carbonyl compounds Carboximidic acids Carboxylic acids Hydrocarbon derivatives Methoxybenzenes Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Phenoxy compounds Propargyl-type 1,3-dipolar organic compounds Alkyl aryl ether Alpha-amino acid Amine Amino acid Anisole Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Ether Hydrocarbon derivative Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol ether Phenoxy compound Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound logp -1.53 ALOGPS logs -2.58 ALOGPS solubility 6.97e-01 g/l ALOGPS melting_point Mp 214-215° dec. logp -2.2 ChemAxon pka_strongest_acidic 2.02 ChemAxon pka_strongest_basic 9.31 ChemAxon iupac 2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid ChemAxon average_mass 266.293 ChemAxon mono_mass 266.126657074 ChemAxon smiles COC1=CC=C(CNC(=O)CCC(N)C(O)=O)C=C1 ChemAxon formula C13H18N2O4 ChemAxon inchi InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18) ChemAxon inchikey MLNAECTVQFEWFD-UHFFFAOYSA-N ChemAxon polar_surface_area 101.65 ChemAxon refractivity 69.08 ChemAxon polarizability 28.13 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14629 Specdb::CMs 43375 Specdb::CMs 134329 Specdb::CMs 142063 Specdb::MsMs 63276 Specdb::MsMs 63277 Specdb::MsMs 63278 Specdb::MsMs 120207 Specdb::MsMs 120208 Specdb::MsMs 120209 Specdb::MsMs 2340801 Specdb::MsMs 2340802 Specdb::MsMs 2340803 Specdb::MsMs 2625593 Specdb::MsMs 2625594 Specdb::MsMs 2625595 Specdb::NmrOneD 121018 Specdb::NmrOneD 121019 Specdb::NmrOneD 121020 Specdb::NmrOneD 121021 Specdb::NmrOneD 121022 Specdb::NmrOneD 121023 Specdb::NmrOneD 121024 Specdb::NmrOneD 121025 Specdb::NmrOneD 121026 Specdb::NmrOneD 121027 Specdb::NmrOneD 121028 Specdb::NmrOneD 121029 Specdb::NmrOneD 121030 Specdb::NmrOneD 121031 Specdb::NmrOneD 121032 Specdb::NmrOneD 121033 Specdb::NmrOneD 121034 Specdb::NmrOneD 121035 Specdb::NmrOneD 121036 Specdb::NmrOneD 121037 HMDB33598 #<Reference:0x000055ce31c4a950> Fruits Unknown generic Japanese pumpkin Type 1 specific Cucurbita maxima 3661