WAY-608284-A - 10mM in DMSO , CAS No.381731-49-3

CAS: 381731-49-3 Cat. No.: W423767 Formula: C₂₁H₃₂N₂O₃S Peso molecolare: 392.6 PubChem CID: 1586888

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

anti-viral

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

ALogP

4.203

Conteggio HBD

1

Legame rotabile

7

Nomi e identificatori

Pubchem Sid

528768181

Sorrisi canonici

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)CCN3CCC(CC3)C

IUPAC Name

ethyl 2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

InChIKey

MYYREYNATUCYBC-UHFFFAOYSA-N

INCHI

1S/C21H32N2O3S/c1-3-26-21(25)19-16-7-5-4-6-8-17(16)27-20(19)22-18(24)11-14-23-12-9-15(2)10-13-23/h15H,3-14H2,1-2H3,(H,22,24)

Isomeri SMILES

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)CCN3CCC(CC3)C

PubChem CID

1586888

Peso molecolare

392.6

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 Beta amino acids and derivatives

• 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Cycloheptathiophenes Thiophene carboxylic acids and derivatives N-arylamides Piperidines Vinylogous amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta amino acid or derivatives - Cycloheptathiophene - Thiophene carboxylic acid or derivatives - N-arylamide - Piperidine - Heteroaromatic compound - Thiophene - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Amine - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 392.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 392.213 Da
• Monoisotopic Mass: 392.213 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 508.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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