Enkephalinamide-met, ala(2)- , CAS No.61090-95-7

CAS: 61090-95-7 Cat. No.: E1255246 분자식: C₂₈H₃₈N₆O₆S 분자량: 586.7

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

작업 유형

AGONIST

이름과 식별자

• 정식 스마일: CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N
• IUPAC Name: 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
• InChIKey: ANZXICRKKYOVMY-UHFFFAOYSA-N
• INCHI: 1S/C28H38N6O6S/c1-17(32-27(39)21(29)14-19-8-10-20(35)11-9-19)26(38)31-16-24(36)33-23(15-18-6-4-3-5-7-18)28(40)34-22(25(30)37)12-13-41-2/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)
• 분자량: 586.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Tyrosine and derivatives Phenylalanine and derivatives Methionine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Amphetamines and derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Fatty amides Secondary carboxylic acid amides Primary carboxylic acid amides Sulfenyl compounds Dialkylthioethers Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Methionine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Fatty acyl - Benzenoid - Fatty amide - Monocyclic benzene moiety - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Dialkylthioether - Sulfenyl compound - Thioether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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

화학 및 물리적 특성

• 분자량: 586.700 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 16
• Exact Mass: 586.257 Da
• Monoisotopic Mass: 586.257 Da
• Topological Polar Surface Area: 231.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 878.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1