β-Cyclohexyl-D-alanine methyl ester hydrochloride - ≥98% , CAS No.144644-00-8

CAS: 144644-00-8 Cat. No.: C483555 Molecular Weight: 221.72 EC Number: 984-306-8

GRADE & PURITY ≥98%

Synonyms

MFCD00797542 | AKOS015999447 | (2R)-2-amino-3-cyclohexyl propanoic acid methyl ester hydrochloride | (r)-2-amino-3-cyclohexyl-propionic acid methyl ester hydrochloride | Cyclohexanepropanoic acid, alpha-amino-, methyl ester, hydrochloride (1:1), (alphaR)-

Storage

Room temperature

Specifications

Synonyms

MFCD00797542 | AKOS015999447 | (2R)-2-amino-3-cyclohexyl propanoic acid methyl ester hydrochloride | (r)-2-amino-3-cyclohexyl-propionic acid methyl ester hydrochloride | Cyclohexanepropanoic acid, alpha-amino-, methyl ester, hydrochloride (1:1), (alphaR)-

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201762
• Canonical Smiles: COC(=O)C(CC1CCCCC1)N.Cl
• IUPAC Name: methyl (2R)-2-amino-3-cyclohexylpropanoate;hydrochloride
• InChIKey: YLESODBCBYZUCT-SBSPUUFOSA-N
• INCHI: 1S/C10H19NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h8-9H,2-7,11H2,1H3;1H/t9-;/m1./s1
• Isomeric SMILES: COC(=O)[C@@H](CC1CCCCC1)N.Cl
• Molecular Weight: 221.72
• Reaxy-Rn: 13569625
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13569625&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 acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Fatty acid esters Methyl esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Fatty acid ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 221.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 221.118 Da
• Monoisotopic Mass: 221.118 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 164.000
• 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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