H-D-Tyr-val-gly-OH , CAS No.86030-52-6

CAS: 86030-52-6 Cat. No.: H941265 PubChem CID: 7023499

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)NCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N
• IUPAC Name: 2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
• InChIKey: NWEGIYMHTZXVBP-OCCSQVGLSA-N
• INCHI: 1S/C16H23N3O5/c1-9(2)14(16(24)18-8-13(21)22)19-15(23)12(17)7-10-3-5-11(20)6-4-10/h3-6,9,12,14,20H,7-8,17H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t12-,14+/m1/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H](CC1=CC=C(C=C1)O)N
• PubChem CID: 7023499

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Tyrosine and derivatives Phenylalanine and derivatives Valine and derivatives N-acyl-alpha amino acids Alpha amino acid amides Amphetamines and derivatives 1-hydroxy-2-unsubstituted benzenoids Aralkylamines N-acyl amines Quaternary ammonium salts Secondary carboxylic acid amides Amino acids Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Valine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Benzenoid - N-acyl-amine - Quaternary ammonium salt - Amino acid or derivatives - Amino acid - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Primary aliphatic amine - Organic salt - Amine - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic zwitterion - Organic nitrogen compound - Primary amine - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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: 337.370 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 337.164 Da
• Monoisotopic Mass: 337.164 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 447.000
• 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