Boc-S-benzyl-L-cysteine N-hydroxysuccinimide ester - ≥95% , CAS No.85097-54-7

CAS: 85097-54-7 Cat. No.: B356634 Molecular Weight: 408.47

GRADE & PURITY ≥95%

Synonyms

N-(TERT-BUTOXYCARBONYL)-S-BENZYLCYSTEINE N-HYDROXYSUCCINIMIDE ESTER | 4,6-DICHLOROQUINOLINE-3-CARBOXYLATE | NSC334325 | NSC-334325 | (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate | 2,5-Dioxopyrrolidin-1-yl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

N-(TERT-BUTOXYCARBONYL)-S-BENZYLCYSTEINE N-HYDROXYSUCCINIMIDE ESTER | 4, 6-DICHLOROQUINOLINE-3-CARBOXYLATE | NSC334325 | NSC-334325 | (2, 5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate | 2, 5-Dioxopyrrolidin-1-yl

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504758497
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758497
• Canonical Smiles: CC(C)(C)OC(=O)NC(CSCC1=CC=CC=C1)C(=O)ON2C(=O)CCC2=O
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• InChIKey: TVSSLLYGMLXNIC-UHFFFAOYSA-N
• INCHI: 1S/C19H24N2O6S/c1-19(2,3)26-18(25)20-14(12-28-11-13-7-5-4-6-8-13)17(24)27-21-15(22)9-10-16(21)23/h4-8,14H,9-12H2,1-3H3,(H,20,25)
• Isomeric SMILES: CC(C)(C)OC(=O)NC(CSCC1=CC=CC=C1)C(=O)ON2C(=O)CCC2=O
• Molecular Weight: 408.47
• Reaxy-Rn: 1516328
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1516328&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 Cysteine and derivatives

• 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
• Direct Parent: Cysteine and derivatives
• Alternative Parents: Pyrrolidine-2-ones Benzene and substituted derivatives Dicarboximides Carbamate esters Lactams Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cysteine or derivatives - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Dicarboximide - Pyrrolidine - Carbamic acid ester - Lactam - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Thioether - Dialkylthioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cysteine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Molecular Weight: 408.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 408.136 Da
• Monoisotopic Mass: 408.136 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 582.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1