N-[N-[(Phenylmethoxy)carbonyl]glycyl]-L-methionine - ≥97% , CAS No.3561-48-6

CAS: 3561-48-6 Cat. No.: N1019196 Peso molecular: 340.39 PubChem CID: 99046

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CSCCC(C(=O)O)NC(=O)CNC(=O)OCC1=CC=CC=C1
• IUPAC Name: (2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
• InChIKey: JXQGLWUIDPXMHD-LBPRGKRZSA-N
• INCHI: 1S/C15H20N2O5S/c1-23-8-7-12(14(19)20)17-13(18)9-16-15(21)22-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,21)(H,17,18)(H,19,20)/t12-/m0/s1
• Isómeros SMILES: CSCC[C@@H](C(=O)O)NC(=O)CNC(=O)OCC1=CC=CC=C1
• PubChem CID: 99046
• Peso molecular: 340.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Methionine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Benzyloxycarbonyls Thia fatty acids Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - Methionine or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid amide - Benzyloxycarbonyl - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Thia fatty acid - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Secondary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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: 340.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 340.109 Da
• Monoisotopic Mass: 340.109 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 399.000
• 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