(S)-Tert-butyl 2-(piperidine-4-carboxamido)propanoate - ≥95% , CAS No.845907-19-9

CAS: 845907-19-9 Cat. No.: S1282556 PubChem CID: 45925957

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C(=O)OC(C)(C)C)NC(=O)C1CCNCC1
• IUPAC Name: tert-butyl (2S)-2-(piperidine-4-carbonylamino)propanoate
• InChIKey: FGSSWBLFUDYTSE-VIFPVBQESA-N
• INCHI: 1S/C13H24N2O3/c1-9(12(17)18-13(2,3)4)15-11(16)10-5-7-14-8-6-10/h9-10,14H,5-8H2,1-4H3,(H,15,16)/t9-/m0/s1
• Isómeros SMILES: C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1CCNCC1
• CAS alternativo: 845907-19-9
• PubChem CID: 45925957

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Alanine and derivatives Piperidinecarboxamides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hybrid peptide - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Alanine or derivatives - Alpha-amino acid or derivatives - Piperidinecarboxamide - Piperidine - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• 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: 256.339 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 256.179 Da
• Monoisotopic Mass: 256.179 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 304.000
• 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