Cbhcy , CAS No.88096-02-0

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: 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)
• 이성체 SMILES: C(CCSCCC(C(=O)O)N)CC(=O)O
• 대체 CAS: 88096-02-0,88096-03-1
• PubChem CID: 3518587
• MeSH 용어: (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
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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