4-methyl-2-{[(1-propionyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]amino}pentanoic acid , CAS No.1040882-09-4

CAS: 1040882-09-4 Cat. No.: M976148 PubChem CID: 4105190

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)NC(CC(C)C)C(=O)O
• IUPAC Name: 4-methyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]pentanoic acid
• InChIKey: HXRFVAWKAYKEQL-UHFFFAOYSA-N
• INCHI: 1S/C17H24N2O5S/c1-4-16(20)19-8-7-12-10-13(5-6-15(12)19)25(23,24)18-14(17(21)22)9-11(2)3/h5-6,10-11,14,18H,4,7-9H2,1-3H3,(H,21,22)
• Isomeric SMILES: CCC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)NC(CC(C)C)C(=O)O
• PubChem CID: 4105190

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
            • Level7 Leucine 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 - Alpha amino acids and derivatives
• Direct Parent: Leucine and derivatives
• Alternative Parents: Indoles and derivatives Organosulfonamides Benzenoids Tertiary carboxylic acid amides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Leucine or derivatives - Indole or derivatives - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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 leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 368.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 368.141 Da
• Monoisotopic Mass: 368.141 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 599.000
• 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