N-Boc-3-benzyloxymethyl-L-histidine - ≥98% , CAS No.79950-65-5

CAS: 79950-65-5 Cat. No.: B116698 Peso molecular: 375.42 Beilstein Registry Number: 4335455 Número EC: 692-757-4 PubChem CID: 7023105

GRADE & PURITY ≥98%

Synonyms

[(1,1-dimethylethoxy)carbonyl]-3-[(phenylmethoxy)methyl]-L-histidine | HY-W011064 | H11345 | MFCD00043133 | Nalpha-Boc-3-[(benzyloxy)methyl]-L-histidine | Na-Boc- | Np-((Benzyloxy)methyl)-Na-(tert-butoxycarbonyl)-L-histidine | Boc-His(-Bom)-OH | AKOS02425

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

[(1, 1-dimethylethoxy)carbonyl]-3-[(phenylmethoxy)methyl]-L-histidine | HY-W011064 | H11345 | MFCD00043133 | Nalpha-Boc-3-[(benzyloxy)methyl]-L-histidine | Na-Boc- | Np-((Benzyloxy)methyl)-Na-(tert-butoxycarbonyl)-L-histidine | Boc-His(-Bom)-OH | AKOS02425

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488196166
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196166
• Sonrisas canónicas: CC(C)(C)OC(=O)NC(CC1=CN=CN1COCC2=CC=CC=C2)C(=O)O
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
• InChIKey: LPVKZCHCZSFTOJ-INIZCTEOSA-N
• INCHI: 1S/C19H25N3O5/c1-19(2,3)27-18(25)21-16(17(23)24)9-15-10-20-12-22(15)13-26-11-14-7-5-4-6-8-14/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,21,25)(H,23,24)/t16-/m0/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CN=CN1COCC2=CC=CC=C2)C(=O)O
• WGK Alemania: 3
• PubChem CID: 7023105
• Peso molecular: 375.42
• Beilstein: 4335455

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: 375.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 375.179 Da
• Monoisotopic Mass: 375.179 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 488.000
• 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