(S)-3，4-Diamino-4-oxobutanoic acid - ≥95% , CAS No.28057-52-5

CAS: 28057-52-5 Cat. No.: D710064 Peso molecular: 132.12

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: -4.5

Nombres e identificadores

• Sonrisas canónicas: C(C(C(=O)N)N)C(=O)O
• IUPAC Name: (3S)-3,4-diamino-4-oxobutanoic acid
• InChIKey: PMLJIHNCYNOQEQ-REOHCLBHSA-N
• INCHI: 1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1
• Isómeros SMILES: C([C@@H](C(=O)N)N)C(=O)O
• Peso molecular: 132.12
• Reaxy-Rn: 1723522
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1723522&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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 amides Fatty amides Fatty acids and conjugates Primary carboxylic acid amides Carboxylic acid salts Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Aspartic acid or derivatives - Alpha-amino acid amide - Fatty amide - Fatty acyl - Fatty acid - Carboxamide group - Carboxylic acid salt - Amino acid - Primary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic zwitterion - Primary amine - Organooxygen compound - Organonitrogen compound - Organic salt - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound
• Descripción: 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: L-aspartic acid derivative - aspartic 1-amide

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

Propiedades químicas y físicas

• Peso molecular: 132.120 g/mol
• XLogP3: -4.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 132.053 Da
• Monoisotopic Mass: 132.053 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 134.000
• 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