3-{[(Benzyloxy)carbonyl]amino}-2-hydroxypropanoic acid - ≥98% , CAS No.54515-39-8

CAS: 54515-39-8 Cat. No.: B1007962 Peso molecular: 239.220

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)COC(=O)NCC(C(=O)O)O
• IUPAC Name: 2-hydroxy-3-(phenylmethoxycarbonylamino)propanoic acid
• InChIKey: GMWQKAHYINBSDJ-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO5/c13-9(10(14)15)6-12-11(16)17-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)
• Peso molecular: 239.220

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: Monosaccharides Alpha hydroxy acids and derivatives Carbamate esters Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Alpha-hydroxy acid - Hydroxy acid - Monosaccharide - Carbamic acid ester - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alcohol - Aromatic homomonocyclic 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: 239.220 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 239.079 Da
• Monoisotopic Mass: 239.079 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 263.000
• 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