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N-Phthaloyl-DL-methionine , CAS No.52881-96-6
Basic Description
Synonyms
N-Phthaloyl-DL-methionine | 5464-44-8 | 52881-96-6 | TCMDC-125514 | 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid | 2-(1,3-dioxoisoindolin-2-yl)-4-(methylthio)butanoic acid | 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfanyl)butanoic acid | 2-(1,3
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent
Methionine and derivatives
Alternative Parents
Phthalimides Isoindoles Thia fatty acids N-substituted carboxylic acid imides Benzenoids Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Methionine or derivatives - Phthalimide - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Thia fatty acid - Carboxylic acid imide, n-substituted - Fatty acyl - Benzenoid - Carboxylic acid imide - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Thioether - Sulfenyl compound - Dialkylthioether - Organopnictogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
INCHI
InChI=1S/C13H13NO4S/c1-19-7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
InChIKey
VMTKJVHNTIEOCU-UHFFFAOYSA-N
Smiles
CSCCC(C(=O)O)N1C(=O)C2=CC=CC=C2C1=O
Isomeric SMILES
CSCCC(C(=O)O)N1C(=O)C2=CC=CC=C2C1=O
Molecular Weight
279.31
Reaxy-Rn
89812
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=89812&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
279.310 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
279.057 Da
Monoisotopic Mass
279.057 Da
Topological Polar Surface Area
100.000 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
374.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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