N-Biotinyl-N'-(3-maleimidopropionyl)-3,6-dioxaoctane-1,8-diamine - ≥95% , CAS No.305372-39-8

CAS: 305372-39-8 Cat. No.: B122231 Molecular Weight: 525.62 EC Number: 678-247-4

GRADE & PURITY ≥95%

Synonyms

N-[2-[2-[2-[(3-Maleimidopropionyl)amino]ethoxy]ethoxy]ethyl]biotinamide | Biotin-PEG2-NH-Mal | B3174 | SCHEMBL9893190 | 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]etho

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

Antibody Drug Conjugates(ADC), Drug Delivery, Surface Modification, PEGylation of Protein, Peptide & Oligo

Specifications

Synonyms

N-[2-[2-[2-[(3-Maleimidopropionyl)amino]ethoxy]ethoxy]ethyl]biotinamide | Biotin-PEG2-NH-Mal | B3174 | SCHEMBL9893190 | 5-[(3aS, 4S, 6aR)-2-oxo-1, 3, 3a, 4, 6, 6a-hexahydrothieno[3, 4-d]imidazol-4-yl]-N-[2-[2-[2-[3-(2, 5-dioxopyrrol-1-yl)propanoylamino]ethoxy]etho

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2C(C(S1)CCCCC(=O)NCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)NC(=O)N2
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethyl]pentanamide
• InChIKey: UDPCXVIKHFVPSZ-HOIFWPIMSA-N
• INCHI: 1S/C23H35N5O7S/c29-18(4-2-1-3-17-22-16(15-36-17)26-23(33)27-22)24-8-11-34-13-14-35-12-9-25-19(30)7-10-28-20(31)5-6-21(28)32/h5-6,16-17,22H,1-4,7-15H2,(H,24,29)(H,25,30)(H2,26,27,33)/t16-,17-,22-/m0/s1
• Isomeric SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)NC(=O)N2
• Molecular Weight: 525.62
• Reaxy-Rn: 41472079
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41472079&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Biotin and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Thienoimidazolidines Maleimides Imidazolidinones N-acyl amines N-substituted carboxylic acid imides Dicarboximides Thiophenes Thiolanes Pyrrolines Ureas Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Dialkylthioethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Thienoimidazolidine - Maleimide - Fatty amide - Fatty acyl - Imidazolidinone - N-acyl-amine - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Imidazolidine - Thiophene - Thiolane - Pyrroline - Carboxamide group - Urea - Secondary carboxylic acid amide - Thioether - Dialkylthioether - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.
• 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

• Sensitivity: Air Sensitive,Heat Sensitive
• Molecular Weight: 525.600 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 17
• Exact Mass: 525.226 Da
• Monoisotopic Mass: 525.226 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 822.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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