Carbobenzoxyphenylalanylglycine , CAS No.6169-26-2

CAS: 6169-26-2 Cat. No.: C1302098 Molecular Weight: 356.4 EC Number: 236-052-8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)NC(=O)OCC2=CC=CC=C2
• IUPAC Name: 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
• InChIKey: OEIUAJRTESSOCC-UHFFFAOYSA-N
• INCHI: 1S/C19H20N2O5/c22-17(23)12-20-18(24)16(11-14-7-3-1-4-8-14)21-19(25)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,21,25)(H,22,23)
• Molecular Weight: 356.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Phenylalanine and derivatives N-acyl-alpha amino acids Alpha amino acid amides Amphetamines and derivatives Benzyloxycarbonyls Fatty amides Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - Phenylalanine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Benzyloxycarbonyl - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - Carbamic acid ester - Secondary carboxylic acid amide - Carboxamide group - Carbonic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 356.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 356.137 Da
• Monoisotopic Mass: 356.137 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 471.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1