N-(Carboxymethyl)-N-((phenylmethoxy)carbonyl)glycine , CAS No.17335-88-5

CAS: 17335-88-5 Cat. No.: N1033579 Peso molecular: 267.23 Número EC: 160-836-8 PubChem CID: 10107013

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)COC(=O)N(CC(=O)O)CC(=O)O
• IUPAC Name: 2-[carboxymethyl(phenylmethoxycarbonyl)amino]acetic acid
• InChIKey: VOABBQIQCAKTIC-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO6/c14-10(15)6-13(7-11(16)17)12(18)19-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,15)(H,16,17)
• Isómeros SMILES: C1=CC=C(C=C1)COC(=O)N(CC(=O)O)CC(=O)O
• PubChem CID: 10107013
• Peso molecular: 267.23

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 Dicarboxylic acids and derivatives Carbamate esters Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Alpha-amino acid or derivatives - Dicarboxylic acid or derivatives - Carbamic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: 267.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 267.074 Da
• Monoisotopic Mass: 267.074 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 321.000
• 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