benzyl N-[(1S,2R,4S)-2-{[(tert-butoxy)carbonyl]amino}-4-(dimethylcarbamoyl)cyclohexyl]carbamate - ≥97% , CAS No.365998-35-2

CAS: 365998-35-2 Cat. No.: B176280 Peso molecular: 419.522

GRADE & PURITY ≥97%

Synonyms

Benzyl tert-butyl [(1S,2R,4S)-4-(dimethylcarbamoyl)cyclohexane-1,2-diyl]biscarbamate | Carbamic acid,[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]cyclohexyl]-, phenylmethyl ester | tert-Butyl N-[(1R,2S,5S)-2-(benzyloxycar

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzyl tert-butyl [(1S, 2R, 4S)-4-(dimethylcarbamoyl)cyclohexane-1, 2-diyl]biscarbamate | Carbamic acid, [(1S, 2R, 4S)-4-[(dimethylamino)carbonyl]-2-[[(1, 1-dimethylethoxy)carbonyl]amino]cyclohexyl]-, phenylmethyl ester | tert-Butyl N-[(1R, 2S, 5S)-2-(benzyloxycar

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC1CC(CCC1NC(=O)OCC2=CC=CC=C2)C(=O)N(C)C
• IUPAC Name: benzyl N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
• InChIKey: BHLRESHKGHNBEV-OKZBNKHCSA-N
• INCHI: 1S/C22H33N3O5/c1-22(2,3)30-21(28)24-18-13-16(19(26)25(4)5)11-12-17(18)23-20(27)29-14-15-9-7-6-8-10-15/h6-10,16-18H,11-14H2,1-5H3,(H,23,27)(H,24,28)/t16-,17-,18+/m0/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N[C@@H]1C[C@H](CC[C@@H]1NC(=O)OCC2=CC=CC=C2)C(=O)N(C)C
• Peso molecular: 419.522
• Reaxy-Rn: 46879499
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=46879499&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Benzyloxycarbonyls Tertiary carboxylic acid amides Carbamate esters Tertiary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gamma amino acid or derivatives - Benzyloxycarbonyl - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary carboxylic acid amide - Carboxamide group - Tertiary amine - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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: 419.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 419.242 Da
• Monoisotopic Mass: 419.242 Da
• Topological Polar Surface Area: 97.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 596.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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