L-Aspartic acid β-methyl ester hydrochloride - ≥98% , CAS No.16856-13-6

CAS: 16856-13-6 Cat. No.: A100440 Molecular Weight: 183.59 Beilstein Registry Number: 4(4)3001 EC Number: 240-880-5

GRADE & PURITY ≥98%

Synonyms

H-Asp(OMe)-OH | Glutamate Glycine dipeptide | HY-Y1801 | J-300066 | L-Aspartic acid beta-methyl ester, HCl | AC-9150 | H-Asp(OMe)-OH HCl | SCHEMBL37048 | ASPARTIC ACID(OME)-OH HCL | L-Aspartic Acid 4-Methyl Ester Hydrochloride | MFCD00038972 | (S)-2-Amino

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

H-Asp(OMe)-OH | Glutamate Glycine dipeptide | HY-Y1801 | J-300066 | L-Aspartic acid beta-methyl ester, HCl | AC-9150 | H-Asp(OMe)-OH HCl | SCHEMBL37048 | ASPARTIC ACID(OME)-OH HCL | L-Aspartic Acid 4-Methyl Ester Hydrochloride | MFCD00038972 | (S)-2-Amino

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767243
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767243
• Canonical Smiles: COC(=O)CC(C(=O)O)N.Cl
• IUPAC Name: (2S)-2-amino-4-methoxy-4-oxobutanoic acid;hydrochloride
• InChIKey: QRBMPUYOGOCYDJ-DFWYDOINSA-N
• INCHI: 1S/C5H9NO4.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H/t3-;/m0./s1
• Isomeric SMILES: COC(=O)C[C@@H](C(=O)O)N.Cl
• WGK Germany: 3
• Molecular Weight: 183.59
• Beilstein: 4(4)3001
• Reaxy-Rn: 4715992
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4715992&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 Aspartic acid 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: Aspartic acid and derivatives
• Alternative Parents: L-alpha-amino acids Fatty acid methyl esters Dicarboxylic acids and derivatives Quaternary ammonium salts Methyl esters Amino acids Carboxylic acids Organic zwitterions Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Aspartic acid or derivatives - Alpha-amino acid - L-alpha-amino acid - Fatty acid ester - Fatty acid methyl ester - Dicarboxylic acid or derivatives - Fatty acyl - Quaternary ammonium salt - Methyl ester - Amino acid - Carboxylic acid ester - Carboxylic acid - Organic oxide - Organic nitrogen compound - Organic chloride salt - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic zwitterion - Organic salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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

• Sensitivity: Heat Sensitive
• Specific Rotation[α]: 11 ° (C=1, H2O)
• Melt Point(°C): 191-193°C
• Molecular Weight: 183.590 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 183.03 Da
• Monoisotopic Mass: 183.03 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 145.000
• 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

XLogP3