(S)-Diethyl 2-acetamidosuccinate - ≥95% , CAS No.1069-39-2

CAS: 1069-39-2 Cat. No.: D726306 Molecular Weight: 231.25 PubChem CID: 11806500

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 0.1

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC(C(=O)OCC)NC(=O)C
• IUPAC Name: diethyl (2S)-2-acetamidobutanedioate
• InChIKey: XQGDGRNHLJLQOV-QMMMGPOBSA-N
• INCHI: 1S/C10H17NO5/c1-4-15-9(13)6-8(11-7(3)12)10(14)16-5-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
• Isomeric SMILES: CCOC(=O)C[C@@H](C(=O)OCC)NC(=O)C
• PubChem CID: 11806500
• Molecular Weight: 231.25

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: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Fatty acid esters Dicarboxylic acids and derivatives Acetamides Secondary carboxylic acid amides Carboxylic acid esters Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Aspartic acid or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 231.250 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 231.111 Da
• Monoisotopic Mass: 231.111 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 264.000
• 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: 1