Cyclo(-Ala-His) - ≥98% , CAS No.54300-25-3

CAS: 54300-25-3 Cat. No.: C348616 Fórmula: C₉H₁₂N₄O₂ Peso molecular: 208.22 PubChem CID: 7408475

GRADE & PURITY ≥98%

Synonyms

Cyclo(L-Ala-L-His)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Cyclo(L-Ala-L-His)

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504764760

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764760

Sorrisos canónicos

CC1C(=O)NC(C(=O)N1)CC2=CN=CN2

IUPAC Name

(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-methylpiperazine-2,5-dione

InChIKey

KWWFDFUTSPWSFY-FSPLSTOPSA-N

INCHI

1S/C9H12N4O2/c1-5-8(14)13-7(9(15)12-5)2-6-3-10-4-11-6/h3-5,7H,2H2,1H3,(H,10,11)(H,12,15)(H,13,14)/t5-,7-/m0/s1

SMILES isoméricas

C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CN=CN2

PubChem CID

7408475

Peso molecular

208.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: 2,5-dioxopiperazines Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Dioxopiperazine - 2,5-dioxopiperazine - 1,4-diazinane - Piperazine - Azole - Heteroaromatic compound - Imidazole - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Propriedades químicas e físicas

• Peso molecular: 208.220 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 208.096 Da
• Monoisotopic Mass: 208.096 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 281.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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