D-Aspartic acid 4-tert-butyl ester - ≥98% , CAS No.64960-75-4

CAS: 64960-75-4 Cat. No.: A116972 Peso molecular: 189.2 Número EC: 867-820-6

GRADE & PURITY ≥98%

Synonyms

H-D-Asp(OtBu)-OH | (R)-2-Amino-4-(tert-butoxy)-4-oxobutanoic acid | A834921 | P15797 | SCHEMBL38111 | Z1198150106 | AMY31273 | (2R)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid | (2R)-2-amino-4-tert-butoxy-4-oxo-butanoic acid | AKOS006282321 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

H-D-Asp(OtBu)-OH | (R)-2-Amino-4-(tert-butoxy)-4-oxobutanoic acid | A834921 | P15797 | SCHEMBL38111 | Z1198150106 | AMY31273 | (2R)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid | (2R)-2-amino-4-tert-butoxy-4-oxo-butanoic acid | AKOS006282321 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488196096
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196096
• Sonrisas canónicas: CC(C)(C)OC(=O)CC(C(=O)O)N
• IUPAC Name: (2R)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• InChIKey: MXWMFBYWXMXRPD-RXMQYKEDSA-N
• INCHI: 1S/C8H15NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4,9H2,1-3H3,(H,11,12)/t5-/m1/s1
• Isómeros SMILES: CC(C)(C)OC(=O)C[C@H](C(=O)O)N
• Peso molecular: 189.2
• Reaxy-Rn: 2258246
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2258246&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: D-alpha-amino acids Fatty acid esters Branched fatty acids Dicarboxylic acids and derivatives Quaternary ammonium salts Carboxylic acid salts Carboxylic acid esters Carboxylic acids Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Aspartic acid or derivatives - Alpha-amino acid - D-alpha-amino acid - Branched fatty acid - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Quaternary ammonium salt - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic salt - Organic zwitterion - 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: 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

Propiedades químicas y físicas

• Peso molecular: 189.210 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 189.1 Da
• Monoisotopic Mass: 189.1 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 13
• 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: 1