Aspartic acid, N-((2,4-dichlorophenoxy)acetyl)-, L- - ≥95% , CAS No.35144-55-9

CAS: 35144-55-9 Cat. No.: A1021888 Molecular Weight: 336.120

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Cl)Cl)OCC(=O)N[C@@H](CC(=O)O)C(=O)O
• IUPAC Name: (2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid
• InChIKey: STGCUJXPWRUKEI-QMMMGPOBSA-N
• INCHI: 1S/C12H11Cl2NO6/c13-6-1-2-9(7(14)3-6)21-5-10(16)15-8(12(19)20)4-11(17)18/h1-3,8H,4-5H2,(H,15,16)(H,17,18)(H,19,20)/t8-/m0/s1
• Molecular Weight: 336.120

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-L-alpha-amino acids Phenoxy compounds Phenol ethers Dichlorobenzenes Alkyl aryl ethers Dicarboxylic acids and derivatives Aryl chlorides Secondary carboxylic acid amides Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aspartic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Ether - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic 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: 336.120 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 334.996 Da
• Monoisotopic Mass: 334.996 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 405.000
• 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