(R)-2-((tert-Butoxycarbonyl)amino)-4-(tritylthio)butanoic acid - ≥98% , CAS No.1301706-43-3

CAS: 1301706-43-3 Cat. No.: R1232258 PubChem CID: 51340389

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: CC(C)(C)OC(=O)NC(CCSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O
• IUPAC Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tritylsulfanylbutanoic acid
• InChIKey: YBAYCOKLWMVUSV-XMMPIXPASA-N
• INCHI: 1S/C28H31NO4S/c1-27(2,3)33-26(32)29-24(25(30)31)19-20-34-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24H,19-20H2,1-3H3,(H,29,32)(H,30,31)/t24-/m1/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N[C@H](CCSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O
• CAS alternativo: 1301706-43-3
• PubChem CID: 51340389

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Alpha amino acids and derivatives Thia fatty acids Benzene and substituted derivatives Carbamate esters Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenyl compound - Alpha-amino acid or derivatives - Thia fatty acid - Monocyclic benzene moiety - Fatty acyl - Carbamic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• 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: 477.600 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 477.197 Da
• Monoisotopic Mass: 477.197 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 598.000
• 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