2-[4-Methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid , CAS No.491832-04-3

CAS: 491832-04-3 Cat. No.: M1306496 PubChem CID: 4744594

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2NC(CS2)C(=O)O)CN3CCOCC3
• IUPAC Name: 2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
• InChIKey: NEDLGKFYBOEPHI-UHFFFAOYSA-N
• INCHI: 1S/C16H22N2O4S/c1-21-14-3-2-11(15-17-13(10-23-15)16(19)20)8-12(14)9-18-4-6-22-7-5-18/h2-3,8,13,15,17H,4-7,9-10H2,1H3,(H,19,20)
• Isomeric SMILES: COC1=C(C=C(C=C1)C2NC(CS2)C(=O)O)CN3CCOCC3
• PubChem CID: 4744594

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Phenylmethylamines Phenoxy compounds Anisoles Methoxybenzenes Benzylamines Alkyl aryl ethers Aralkylamines Morpholines Thiazolidines Trialkylamines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Carboxylic acids Dialkylthioethers Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Phenoxy compound - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Morpholine - Monocyclic benzene moiety - Oxazinane - Benzenoid - Thiazolidine - Tertiary aliphatic amine - Amino acid - Tertiary amine - Oxacycle - Thioether - Dialkylthioether - Organoheterocyclic compound - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 338.400 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 338.13 Da
• Monoisotopic Mass: 338.13 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 406.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1