Methyl 4-((tert-butoxycarbonyl)amino)butanoate - ≥95% , CAS No.85909-04-2

CAS: 85909-04-2 Cat. No.: M692232 Molecular Weight: 217.26 EC Number: 185-690-2 PubChem CID: 13112352

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCCCC(=O)OC
• IUPAC Name: methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• InChIKey: WOSTYWSKGONZPI-UHFFFAOYSA-N
• INCHI: 1S/C10H19NO4/c1-10(2,3)15-9(13)11-7-5-6-8(12)14-4/h5-7H2,1-4H3,(H,11,13)
• Isomeric SMILES: CC(C)(C)OC(=O)NCCCC(=O)OC
• PubChem CID: 13112352
• Molecular Weight: 217.26

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 Gamma amino acids and derivatives

• 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
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Fatty acid methyl esters Methyl esters Carbamate esters Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma amino acid or derivatives - Fatty acid ester - Fatty acid methyl ester - Fatty acyl - Carbamic acid ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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: 217.260 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 217.131 Da
• Monoisotopic Mass: 217.131 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 220.000
• 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