Compound: threo-3-methyl-L-aspartic acid
SMILES: O=C(O)[C@@H](N)[C@@H](C(=O)O)C
InChIKey: LXRUAYBIUSUULX-HRFVKAFMSA-N
Synonyms: threo-3-methyl-L-aspartic acid, (2S,3S)-2-amino-3-methylbutanedioic acid, 2S,3S-3-METHYLASPARTIC ACID, CHEBI:47980, RefChem:898015, 6061-13-8, (2S,3S)-2-Amino-3-methylsuccinic acid, L-threo-3-methylaspartate, (3S)-3-methyl-L-aspartic acid, X72YFG5KQE, L-Aspartic acid, 3-methyl-, (3S)-, L-Threo-3-methylaspartic acid, (2s,3s)-3-Methyl-Aspartic Acid, 3-Methyl-L-aspartic acid, (3S)-, (2s,3s)-3-methylaspartic acid, 2AS, UNII-X72YFG5KQE, (2s,3s)-3-methylaspartate, CHEMBL76739, SCHEMBL2895827, Threo-beta-methyl-L-aspartic acid, DTXSID001031591, DB04538, (2S,3S)-2-Amino-3-methylsuccinicacid, THREO-.BETA.-METHYL-L-ASPARTIC ACID, NS00068429, C03618, Q17037089
Theoretical properties:
molecular_formula: C5H9NO4
molecular_weight: 147.13 g/mol
exact_mass: 147.05315777 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
{"pubchem": "Threo-3-methyl-L-aspartic acid is an aspartic acid derivative having a 3-methyl substituent. It is an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(1-).", "chebi": "An aspartic acid derivative having a 3-methyl substituent.", "chembl": "Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.", "wikipedia": "Aspartic acid (symbol Asp or D; known as aspartate in its anionic form), is an \u03b1-amino acid that is used in the biosynthesis of proteins. The L-isomer of aspartic acid is one of the 22 proteinogenic amino acids, i.e., the building blocks of proteins. \nD-aspartic acid is one of two D-amino acids commonly found in mammals. Apart from a few rare exceptions, D-aspartic acid is not used for protein synthesis but is incorporated into some peptides and plays a role as a neurotransmitter/neuromodulator.\nLike all other amino acids, aspartic acid contains an amino group and a carboxylic acid. Its \u03b1-amino group is in the protonated \u2013NH+3 form under physiological conditions, while its \u03b1-carboxylic acid group is deprotonated \u2212COO\u2212 under physiological conditions. Aspartic acid has an acidic side chain (CH2COOH) which reacts with other amino acids, enzymes and proteins in the body. Under physiological conditions (pH 7.4) in proteins the side chain usually occurs as the negatively charged aspartate form, \u2212COO\u2212. It is a non-essential amino acid in humans, meaning the body can synthesize it as needed. It is encoded by the codons GAU and GAC.\nIn proteins aspartate sidechains are often hydrogen bonded to form asx turns or asx motifs, which frequently occur at the N-termini of alpha helices.\nAspartic acid, like glutamic acid, is classified as an acidic amino acid, with a pKa of 3.9; however, in a peptide this is highly dependent on the local environment, and could be as high as 14.\nThe one-letter code D for aspartate was assigned arbitrarily, with the proposed mnemonic asparDic acid."}