Boc-NH-ethyl-SS-propionic acid - ≥98% , CAS No.485800-27-9

CAS: 485800-27-9 Cat. No.: B595500 Molecular Weight: 281.39 PubChem CID: 53386354

GRADE & PURITY ≥98%

Synonyms

Boc-SS-Linker | LCZC1192 | 3-[[2-[[(1,1-Dimethylethoxy)carbonyl]amino]ethyl]dithio]propanoic acid | AKOS027338616 | 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]propanoic acid | C10H19NO4S2 | 3-((2-((tert-Butoxycarbonyl)amino)ethyl)disulfan

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Boc-NH-ethyl-SS-propionic acid is a cleavable ADC linker used in the synthesis of antibody-drug conjugates (ADC).

Specifications

Synonyms

Boc-SS-Linker | LCZC1192 | 3-[[2-[[(1, 1-Dimethylethoxy)carbonyl]amino]ethyl]dithio]propanoic acid | AKOS027338616 | 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]propanoic acid | C10H19NO4S2 | 3-((2-((tert-Butoxycarbonyl)amino)ethyl)disulfan

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCCSSCCC(=O)O
• IUPAC Name: 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]propanoic acid
• InChIKey: CIJZYVBXQKYUFA-UHFFFAOYSA-N
• INCHI: 1S/C10H19NO4S2/c1-10(2,3)15-9(14)11-5-7-17-16-6-4-8(12)13/h4-7H2,1-3H3,(H,11,14)(H,12,13)
• Isomeric SMILES: CC(C)(C)OC(=O)NCCSSCCC(=O)O
• PubChem CID: 53386354
• Molecular Weight: 281.39

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 Carbamic acids and derivatives
            • Level7 Carbamate esters

• 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 - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Dialkyldisulfides Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Organic disulfide - Dialkyldisulfide - Sulfenyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic 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

Chemical and Physical Properties

• Solubility: Solubility in DMSO, DCM, DMF
• Molecular Weight: 281.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 281.076 Da
• Monoisotopic Mass: 281.076 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 253.000
• 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