N-Boc-1-fenilmetil-d-histidina - ≥95% , CAS No.65717-64-8

CAS: 65717-64-8 Cat. No.: N185857 Peso molecular: 345.4

GRADE & PURITY ≥95%

Synonyms

ácido (2R)-3-(1-Bencil-1H-imidazol-4-Yl)-2-{[(tert-butoxi)carbonil]amino}propanoico | Ácido (R)-3-(1-Bencil-1H-imidazol-4-il)-2-((tert-butoxicarbonil)amino)propanoico | DTXSID90426674 | SCHEMBL3429311 | MFCD00038628 | 1-Bencil-N-(tert-butoxicarbonil)-D-hi

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

ácido (2R)-3-(1-Bencil-1H-imidazol-4-Yl)-2-{[(tert-butoxi)carbonil]amino}propanoico | Ácido (R)-3-(1-Bencil-1H-imidazol-4-il)-2-((tert-butoxicarbonil)amino)propanoico | DTXSID90426674 | SCHEMBL3429311 | MFCD00038628 | 1-Bencil-N-(tert-butoxicarbonil)-D-hi

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC(CC1=CN(C=N1)CC2=CC=CC=C2)C(=O)O
• IUPAC Name: (2R)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: OUHPNBGKEMHUCQ-OAHLLOKOSA-N
• INCHI: 1S/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m1/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CN(C=N1)CC2=CC=CC=C2)C(=O)O
• Peso molecular: 345.4
• Reaxy-Rn: 4009512
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4009512&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 Alpha amino acids and derivatives
            • Level7 Histidine 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 - Alpha amino acids and derivatives
• Direct Parent: Histidine and derivatives
• Alternative Parents: Imidazolyl carboxylic acids and derivatives N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Imidazolyl carboxylic acid derivative - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Carbamic acid ester - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 345.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 345.169 Da
• Monoisotopic Mass: 345.169 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 458.000
• 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