3-(4-Isopropylphenyl)-3-[(2-thienylcarbonyl)amino]propanoic acid , CAS No.861207-47-8

CAS: 861207-47-8 Cat. No.: I935002 Molecular Weight: 317.41 PubChem CID: 3565268

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC=CS2
• IUPAC Name: 3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
• InChIKey: DMMKCNCQCHFLCX-UHFFFAOYSA-N
• INCHI: 1S/C17H19NO3S/c1-11(2)12-5-7-13(8-6-12)14(10-16(19)20)18-17(21)15-4-3-9-22-15/h3-9,11,14H,10H2,1-2H3,(H,18,21)(H,19,20)
• Isomeric SMILES: CC(C)C1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC=CS2
• PubChem CID: 3565268
• Molecular Weight: 317.41

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 Beta 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: Beta amino acids and derivatives
• Alternative Parents: Phenylpropanoic acids Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Cumenes Thiophene carboxamides 2-heteroaryl carboxamides Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Beta amino acid or derivatives - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - P-cymene - Phenylpropane - Cumene - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - 2-heteroaryl carboxamide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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: 317.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 317.109 Da
• Monoisotopic Mass: 317.109 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 391.000
• 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