(1-Benzylcarbamoyl-2-methoxy-ethyl)-carbamic acid tert-butyl ester - ≥98% , CAS No.1352305-14-6

CAS: 1352305-14-6 Cat. No.: B1346642 Molecular Weight: 308.37

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(COC)C(=O)NCC1=CC=CC=C1
• IUPAC Name: tert-butyl N-[1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
• InChIKey: ZEWWJSJMNBJIKR-UHFFFAOYSA-N
• INCHI: 1S/C16H24N2O4/c1-16(2,3)22-15(20)18-13(11-21-4)14(19)17-10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)(H,18,20)
• Molecular Weight: 308.37

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 amides

• 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 amides
• Alternative Parents: Benzene and substituted derivatives Carbamate esters Secondary carboxylic acid amides Dialkyl ethers Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid amide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carboxamide group - Secondary carboxylic acid amide - Dialkyl ether - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide 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: 308.370 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 308.174 Da
• Monoisotopic Mass: 308.174 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 360.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1