MOCPAC - ≥95% , CAS No.787549-26-2

CAS: 787549-26-2 Cat. No.: M352358 Formule: C₂₇H₃₁N₃O₆ Poids moléculaire: 493.56

GRADE & PURITY ≥95%

Synonyms

MOCPAC, >=95% (HPLC), solid | benzyl N-[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(propanoylamino)hexan-2-yl]carbamate | DTXSID10462150 | NCGC00165828-01 | HY-141427 | MOCPAC | Benzyl (S)-[1-(4-methyl-2-oxo-2H-chromen-7-ylcarbamoyl)-5-propionylam

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Selective HDAC1 substrate (over HDAC6, class I over class II).

Specifications

Synonymes

MOCPAC, >=95% (HPLC), solid | benzyl N-[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(propanoylamino)hexan-2-yl]carbamate | DTXSID10462150 | NCGC00165828-01 | HY-141427 | MOCPAC | Benzyl (S)-[1-(4-methyl-2-oxo-2H-chromen-7-ylcarbamoyl)-5-propionylam

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Protected from light,Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 528765551
• Sourires canoniques: CCC(=O)NCCCCC(C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C)NC(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl N-[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(propanoylamino)hexan-2-yl]carbamate
• InChIKey: BFDGUJKFQRJHJM-QFIPXVFZSA-N
• INCHI: 1S/C27H31N3O6/c1-3-24(31)28-14-8-7-11-22(30-27(34)35-17-19-9-5-4-6-10-19)26(33)29-20-12-13-21-18(2)15-25(32)36-23(21)16-20/h4-6,9-10,12-13,15-16,22H,3,7-8,11,14,17H2,1-2H3,(H,28,31)(H,29,33)(H,30,34)/t22-/m0/s1
• Isomères SMILES: CCC(=O)NCCCC[C@@H](C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C)NC(=O)OCC3=CC=CC=C3
• Poids moléculaire: 493.56
• Reaxy-Rn: 38083301
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38083301&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Coumarins and derivatives Benzyloxycarbonyls 1-benzopyrans N-arylamides Pyranones and derivatives Fatty amides Heteroaromatic compounds Carbamate esters Secondary carboxylic acid amides Lactones Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Coumarin - Benzopyran - Benzyloxycarbonyl - 1-benzopyran - N-arylamide - Pyranone - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Pyran - Heteroaromatic compound - Carbamic acid ester - Carboxamide group - Lactone - Secondary carboxylic acid amide - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in DMSO: 21 mg/mL,
• Sensibilité: Moisture sensitive; Light sensitive
• Poids moléculaire: 493.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 493.221 Da
• Monoisotopic Mass: 493.221 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 807.000
• 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