(S)-3-Amino-4-(tert-butoxy)-4-oxobutanoic acid hydrochloride - ≥95% , CAS No.176164-02-6

CAS: 176164-02-6 Cat. No.: S980150 Molecular Weight: 225.67 PubChem CID: 56777001

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)C(CC(=O)O)N.Cl
• IUPAC Name: (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;hydrochloride
• InChIKey: UIGULSHPWYAWSA-JEDNCBNOSA-N
• INCHI: 1S/C8H15NO4.ClH/c1-8(2,3)13-7(12)5(9)4-6(10)11;/h5H,4,9H2,1-3H3,(H,10,11);1H/t5-;/m0./s1
• Isomeric SMILES: CC(C)(C)OC(=O)[C@H](CC(=O)O)N.Cl
• PubChem CID: 56777001
• Molecular Weight: 225.67

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 Branched fatty acids Dicarboxylic acids and derivatives Carboxylic acid esters Amino acids Carboxylic acids Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Aspartic acid or derivatives - Alpha-amino acid ester - Branched fatty acid - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Carboxylic acid ester - Amino acid - Carboxylic acid - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - 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: 225.670 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 225.077 Da
• Monoisotopic Mass: 225.077 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 207.000
• 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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