Cbhcy , CAS No.88096-02-0

CAS: 88096-02-0 Cat. No.: C1019956 PubChem CID: 3518587

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Aktionsart

INHIBITOR

Namen und Kennungen

Kanonisches Lächeln

C(CCSCCC(C(=O)O)N)CC(=O)O

IUPAC Name

5-(3-amino-3-carboxypropyl)sulfanylpentanoic acid

InChIKey

BMONDXDFXRPNKQ-UHFFFAOYSA-N

INCHI

1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)

Isomere SMILES

C(CCSCCC(C(=O)O)N)CC(=O)O

Alternative CAS-Nummer

88096-02-0,88096-03-1

PubChem CID

3518587

MeSH-Eintrag

(R,S)-5-(3-amino-3-carboxy-propylsulfanyl)-pentanoic acid;5-(3-amino-3-carboxypropylsulfanyl)pentanoic acid;5-ACPS-C5 acid

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Thia fatty acids Dicarboxylic acids and derivatives Amino acids Sulfenyl compounds Dialkylthioethers Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid - Thia fatty acid - Dicarboxylic acid or derivatives - Fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Thioether - Sulfenyl compound - Dialkylthioether - Organic oxygen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Amine - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 235.300 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 235.088 Da
• Monoisotopic Mass: 235.088 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 210.000
• 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