Sch 32615 - ≥99% , CAS No.83861-02-3

CAS: 83861-02-3 Cat. No.: S1044001 PubChem CID: 5486715

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)NCCC(=O)O)NC(CC2=CC=CC=C2)C(=O)O
• IUPAC Name: (2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoic acid
• InChIKey: WOVRTBFSWOVRST-ROUUACIJSA-N
• INCHI: 1S/C21H24N2O5/c24-19(25)11-12-22-20(26)17(13-15-7-3-1-4-8-15)23-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,22,26)(H,24,25)(H,27,28)/t17-,18-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)NCCC(=O)O)N[C@@H](CC2=CC=CC=C2)C(=O)O
• Alternate CAS: 83861-02-3
• PubChem CID: 5486715
• MeSH Entry Terms: (N-(1-carboxy-2-phenyl)ethyl)phenylalanyl-B-alanine;SCH 32615;SCH-32615

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Phenylalanine and derivatives Alpha amino acid amides Phenylpropanoic acids Beta amino acids and derivatives Amphetamines and derivatives L-alpha-amino acids Aralkylamines Dicarboxylic acids and derivatives Fatty amides Secondary carboxylic acid amides Amino acids Dialkylamines Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hybrid peptide - Phenylalanine or derivatives - Alpha-amino acid amide - Beta amino acid or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - L-alpha-amino acid - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty amide - Fatty acyl - Benzenoid - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Amino acid - Secondary amine - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through 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: 384.400 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 384.169 Da
• Monoisotopic Mass: 384.169 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 513.000
• 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