beta-Alanyl-L-Phenylalanine - ≥95% , CAS No.17136-28-6

CAS: 17136-28-6 Cat. No.: B300003 Molecular Weight: 236.27

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCN
• IUPAC Name: (2S)-2-(3-aminopropanoylamino)-3-phenylpropanoic acid
• InChIKey: FLJLAJANCPPHDW-JTQLQIEISA-N
• INCHI: 1S/C12H16N2O3/c13-7-6-11(15)14-10(12(16)17)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CCN
• Molecular Weight: 236.27
• Reaxy-Rn: 3143769
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3143769&ln=

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 N-acyl-L-alpha-amino acids Phenylpropanoic acids Beta amino acids and derivatives Amphetamines and derivatives Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hybrid peptide - Phenylalanine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Beta amino acid or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Alpha-amino acid or derivatives - Benzenoid - Monocyclic benzene moiety - Amino acid or derivatives - Secondary carboxylic acid amide - Amino acid - Carboxamide group - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Primary amine - Organic nitrogen compound - Primary aliphatic amine - Amine - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - 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: dipeptide

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: 236.270 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 236.116 Da
• Monoisotopic Mass: 236.116 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 262.000
• 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