Ac-LEHD-AMC - ≥95% , CAS No.292633-16-0

CAS: 292633-16-0 Cat. No.: A942873 Molecular Weight: 711.700

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• InChIKey: ZILMZAQLFLKJPG-QORCZRPOSA-N
• INCHI: 1S/C33H41N7O11/c1-16(2)9-23(36-18(4)41)32(49)38-22(7-8-27(42)43)30(47)39-24(11-20-14-34-15-35-20)33(50)40-25(13-28(44)45)31(48)37-19-5-6-21-17(3)10-29(46)51-26(21)12-19/h5-6,10,12,14-16,22-25H,7-9,11,13H2,1-4H3,(H,34,35)(H,36,41)(H,37,48)(H,38,49)(H,39,47)(H,40,50)(H,42,43)(H,44,45)/t22-,23-,24-,25-/m0/s1
• Molecular Weight: 711.700

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 Oligopeptides

• 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: Oligopeptides
• Alternative Parents: Histidine and derivatives Glutamic acid and derivatives Aspartic acid and derivatives Leucine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Coumarins and derivatives 1-benzopyrans N-arylamides Imidazolyl carboxylic acids and derivatives Pyranones and derivatives N-acyl amines Dicarboxylic acids and derivatives Benzenoids Acetamides Heteroaromatic compounds Lactones Secondary carboxylic acid amides Oxacyclic compounds Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Histidine or derivatives - Glutamic acid or derivatives - Leucine or derivatives - Aspartic acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Coumarin - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzopyran - 1-benzopyran - Imidazolyl carboxylic acid derivative - N-arylamide - Pyranone - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Pyran - Fatty acyl - Benzenoid - Azole - Acetamide - Heteroaromatic compound - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Lactone - Organoheterocyclic compound - Azacycle - Carboxylic acid - Oxacycle - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 711.700 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 18
• Exact Mass: 711.286 Da
• Monoisotopic Mass: 711.286 Da
• Topological Polar Surface Area: 275.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1370.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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