L-Aspartic acid 4-tert-butyl-1-methyl ester hydrochloride - ≥95% , CAS No.2673-19-0

CAS: 2673-19-0 Cat. No.: S169157 Molecular Weight: 239.7 Beilstein Registry Number: 6005590 EC Number: 160-229-8 PubChem CID: 13970777

GRADE & PURITY ≥95%

Synonyms

F12348 | DTXSID30553478 | L-Aspartic acid alpha-methyl beta-t-butyl ester hydrochloride | AS-18249 | l-aspartic acid 4-tert-butyl-1-methyl ester hcl | SCHEMBL3833993 | AKOS015914100 | J-016531 | L-Aspartic acid, 4-(1,1-dimethylethyl) 1-methyl ester, hydro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

F12348 | DTXSID30553478 | L-Aspartic acid alpha-methyl beta-t-butyl ester hydrochloride | AS-18249 | l-aspartic acid 4-tert-butyl-1-methyl ester hcl | SCHEMBL3833993 | AKOS015914100 | J-016531 | L-Aspartic acid, 4-(1, 1-dimethylethyl) 1-methyl ester, hydro

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488198562
• Canonical Smiles: CC(C)(C)OC(=O)CC(C(=O)OC)N.Cl
• IUPAC Name: 4-O-tert-butyl 1-O-methyl (2S)-2-aminobutanedioate;hydrochloride
• InChIKey: SFYKWYAIJZEDNG-RGMNGODLSA-N
• INCHI: 1S/C9H17NO4.ClH/c1-9(2,3)14-7(11)5-6(10)8(12)13-4;/h6H,5,10H2,1-4H3;1H/t6-;/m0./s1
• Isomeric SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)OC)N.Cl
• WGK Germany: 3
• PubChem CID: 13970777
• Molecular Weight: 239.7
• Beilstein: 6005590

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: Alpha amino acid esters Fatty acid esters Dicarboxylic acids and derivatives Methyl esters Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Aspartic acid or derivatives - Alpha-amino acid ester - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Methyl ester - Carboxylic acid ester - Hydrocarbon derivative - Hydrochloride - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - Organopnictogen compound - Organic oxide - 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

• Molecular Weight: 239.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 239.092 Da
• Monoisotopic Mass: 239.092 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 219.000
• 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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