(S)-4-((tert-Butoxycarbonyl)amino)-5-ethoxy-5-oxopentanoic acid - ≥97% , CAS No.86938-17-2

CAS: 86938-17-2 Cat. No.: S1323428 Número EC: 617-939-2 PubChem CID: 13819298

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C
• IUPAC Name: (4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
• InChIKey: LXQBXYDPJVHNPQ-QMMMGPOBSA-N
• INCHI: 1S/C12H21NO6/c1-5-18-10(16)8(6-7-9(14)15)13-11(17)19-12(2,3)4/h8H,5-7H2,1-4H3,(H,13,17)(H,14,15)/t8-/m0/s1
• Isómeros SMILES: CCOC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C
• CAS alternativo: 86938-17-2
• PubChem CID: 13819298

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 Glutamic 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: Glutamic acid and derivatives
• Alternative Parents: Alpha amino acid esters Fatty acid esters Branched fatty acids Dicarboxylic acids and derivatives Carbamate esters Carboxylic acid esters Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Glutamic acid or derivatives - Alpha-amino acid ester - Branched fatty acid - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic 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: 275.300 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 275.137 Da
• Monoisotopic Mass: 275.137 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 334.000
• 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