(S)-4-((Benzyloxy)carbonyl)thiomorpholine-3-carboxylic acid - ≥95% , CAS No.114580-19-7

CAS: 114580-19-7 Cat. No.: S1341110 Peso molecular: 281.33

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: C1CSC[C@@H](N1C(=O)OCC2=CC=CC=C2)C(=O)O
• IUPAC Name: (3S)-4-phenylmethoxycarbonylthiomorpholine-3-carboxylic acid
• InChIKey: HMXFICHATDLTHT-LLVKDONJSA-N
• INCHI: 1S/C13H15NO4S/c15-12(16)11-9-19-7-6-14(11)13(17)18-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/t11-/m1/s1
• Peso molecular: 281.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Alpha amino acids and derivatives Thiomorpholine carboxylic acids and derivatives Carbamate esters Tertiary amines Amino acids Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzyloxycarbonyl - Thiomorpholine-4-carboxylic acid - Thiomorpholine-3-carboxylic acid - 1,4-thiazinane - Carbamic acid ester - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Azacycle - Organoheterocyclic compound - Dialkylthioether - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: 281.330 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 281.072 Da
• Monoisotopic Mass: 281.072 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 331.000
• 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