H-Aad(ome)-oh hcl - ≥95% , CAS No.147780-39-0

CAS: 147780-39-0 Cat. No.: H181584 Molecular Weight: 211.6

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CCCC(C(=O)O)N.Cl
• IUPAC Name: (2S)-2-amino-6-methoxy-6-oxohexanoic acid;hydrochloride
• InChIKey: IOPRBBKYRZVRBV-JEDNCBNOSA-N
• INCHI: 1S/C7H13NO4.ClH/c1-12-6(9)4-2-3-5(8)7(10)11;/h5H,2-4,8H2,1H3,(H,10,11);1H/t5-;/m0./s1
• Isomeric SMILES: COC(=O)CCC[C@@H](C(=O)O)N.Cl
• Molecular Weight: 211.6
• Reaxy-Rn: 3706587
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3706587&ln=

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 Alpha amino acids
              • Level8 L-alpha-amino acids

• 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 - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Medium-chain fatty acids Fatty acid methyl esters Dicarboxylic acids and derivatives Methyl esters Amino acids Carboxylic acids Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: L-alpha-amino acid - Medium-chain fatty acid - Fatty acid ester - Fatty acid methyl ester - Dicarboxylic acid or derivatives - Fatty acyl - Methyl ester - Carboxylic acid ester - Amino acid - Carboxylic acid - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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: 211.640 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 211.061 Da
• Monoisotopic Mass: 211.061 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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