Diethyl 2-(((benzyloxy)carbonyl)amino)malonate - ≥95% , CAS No.3005-66-1

CAS: 3005-66-1 Cat. No.: D696928 Molecular Weight: 309.31 PubChem CID: 259787

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.2

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C(=O)OCC)NC(=O)OCC1=CC=CC=C1
• IUPAC Name: diethyl 2-(phenylmethoxycarbonylamino)propanedioate
• InChIKey: RKUPWPSMWSKJQP-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO6/c1-3-20-13(17)12(14(18)21-4-2)16-15(19)22-10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,19)
• Isomeric SMILES: CCOC(=O)C(C(=O)OCC)NC(=O)OCC1=CC=CC=C1
• PubChem CID: 259787
• Molecular Weight: 309.31

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Benzyloxycarbonyls Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carbamate esters Organic carbonic acids and derivatives Carboxylic acid esters Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Benzyloxycarbonyl - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - 1,3-dicarbonyl compound - Carbamic acid ester - Carboxylic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 309.310 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 309.121 Da
• Monoisotopic Mass: 309.121 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 360.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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