Tyrosyl-tryptophan - ≥95% , CAS No.60815-41-0

CAS: 60815-41-0 Cat. No.: T1039070 PubChem CID: 7021832

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• InChIKey: BMPPMAOOKQJYIP-WMZOPIPTSA-N
• INCHI: 1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
• PubChem CID: 7021832

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: Tyrosine and derivatives Phenylalanine and derivatives N-acyl-L-alpha-amino acids Indolyl carboxylic acids and derivatives Alpha amino acid amides Amphetamines and derivatives 3-alkylindoles Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid salts Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organic salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Tyrosine or derivatives - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Indolyl carboxylic acid derivative - 3-alkylindole - Amphetamine or derivatives - Alpha-amino acid or derivatives - Indole - Indole or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Fatty amide - Fatty acyl - Substituted pyrrole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid salt - Amino acid - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Primary amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary aliphatic amine - Amine - Organic zwitterion - Aromatic heteropolycyclic 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: 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: 367.400 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 367.153 Da
• Monoisotopic Mass: 367.153 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 521.000
• 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