(S)-3,7-Bis(((benzyloxy)carbonyl)amino)heptanoic acid - ≥95% , CAS No.259195-59-0

CAS: 259195-59-0 Cat. No.: S1319776 Peso molecular: 428.5

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: C1=CC=C(C=C1)COC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)OCC2=CC=CC=C2
• IUPAC Name: (3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
• InChIKey: RPXXCGBSEMSKNB-FQEVSTJZSA-N
• INCHI: 1S/C23H28N2O6/c26-21(27)15-20(25-23(29)31-17-19-11-5-2-6-12-19)13-7-8-14-24-22(28)30-16-18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2,(H,24,28)(H,25,29)(H,26,27)/t20-/m0/s1
• Peso molecular: 428.5

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: Medium-chain fatty acids Amino fatty acids Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Medium-chain fatty acid - Amino fatty acid - Fatty acyl - Fatty acid - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - 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: 428.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 428.195 Da
• Monoisotopic Mass: 428.195 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 544.000
• 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