N-Acetyl-S-(N'-phenethylthiocarbamoyl)-L-cysteine - ≥95% , CAS No.131918-97-3

CAS: 131918-97-3 Cat. No.: A276547 Molecular Weight: 326.43

GRADE & PURITY ≥95%

Synonyms

2-Acetylamino-3-phenethylthiocarbamoylsulfanyl-propionic Acid | N-ACETYL-S-(N'-PHENETHYLTHIOCARBAMOYL)-L-CYSTEINE | DTXSID70927391 | BDBM50138816 | SCHEMBL16036545 | N-(1-Hydroxyethylidene)-S-{[(2-phenylethyl)imino](sulfanyl)methyl}cysteine | AKOS02529430

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

2-Acetylamino-3-phenethylthiocarbamoylsulfanyl-propionic Acid | N-ACETYL-S-(N'-PHENETHYLTHIOCARBAMOYL)-L-CYSTEINE | DTXSID70927391 | BDBM50138816 | SCHEMBL16036545 | N-(1-Hydroxyethylidene)-S-{[(2-phenylethyl)imino](sulfanyl)methyl}cysteine | AKOS02529430

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Phenethyl isothiocyanate (PEITC) derivative. PEITC induces apoptosis. Chemopreventive agent. Use in mouse lung tumor bioassays and in other models. See similar products

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC(CSC(=S)NCCC1=CC=CC=C1)C(=O)O
• IUPAC Name: (2R)-2-acetamido-3-(2-phenylethylcarbamothioylsulfanyl)propanoic acid
• InChIKey: BPWJNEDSCLPNGK-LBPRGKRZSA-N
• INCHI: 1S/C14H18N2O3S2/c1-10(17)16-12(13(18)19)9-21-14(20)15-8-7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t12-/m0/s1
• Isomeric SMILES: CC(=O)N[C@@H](CSC(=S)NCCC1=CC=CC=C1)C(=O)O
• Molecular Weight: 326.43
• Reaxy-Rn: 18509676
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18509676&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids
                • Level9 N-acyl-L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: Cysteine and derivatives Benzene and substituted derivatives Dithiocarbamic acid esters Acetamides Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-l-alpha-amino acid - Cysteine or derivatives - Monocyclic benzene moiety - Benzenoid - Dithiocarbamic acid ester - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-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

Associated Targets(Human)

LoVo (4724 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

HD1 Histone deacetylase (38 Activities)

Discover Target: HD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 326.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 326.076 Da
• Monoisotopic Mass: 326.076 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 371.000
• 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