Boc-S-3-nitro-2-pyridinesulfenyl-D-cysteine - ≥98% , CAS No.200350-73-8

CAS: 200350-73-8 Cat. No.: B356224 Molecular Weight: 375.42

GRADE & PURITY ≥98%

Synonyms

(S)-2-((tert-Butoxycarbonyl)amino)-3-((3-nitropyridin-2-yl)disulfanyl)propanoicacid | Boc-D-Cys(NPys)-OH | (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(3-nitropyridin-2-yl)disulfanyl]propanoic acid | (S)-2-((tert-Butoxycarbonyl)amino)-3-((3-nitropyridin-2-yl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(S)-2-((tert-Butoxycarbonyl)amino)-3-((3-nitropyridin-2-yl)disulfanyl)propanoicacid | Boc-D-Cys(NPys)-OH | (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(3-nitropyridin-2-yl)disulfanyl]propanoic acid | (S)-2-((tert-Butoxycarbonyl)amino)-3-((3-nitropyridin-2-yl

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504770058
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770058
• Canonical Smiles: CC(C)(C)OC(=O)NC(CSSC1=C(C=CC=N1)[N+](=O)[O-])C(=O)O
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitropyridin-2-yl)disulfanyl]propanoic acid
• InChIKey: OVTLOLNDKQUMRH-MRVPVSSYSA-N
• INCHI: 1S/C13H17N3O6S2/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)/t8-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CSSC1=C(C=CC=N1)[N+](=O)[O-])C(=O)O
• Molecular Weight: 375.42
• Reaxy-Rn: 34206175
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34206175&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: Nitroaromatic compounds Pyridines and derivatives Carbamate esters Heteroaromatic compounds Organic disulfides Organic oxoazanium compounds Azacyclic compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Sulfenyl compounds Organic salts Organic oxides Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cysteine or derivatives - Nitroaromatic compound - Pyridine - Carbamic acid ester - Heteroaromatic compound - C-nitro compound - Organic disulfide - Organic nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organonitrogen compound - Organooxygen compound - 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: 375.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 375.056 Da
• Monoisotopic Mass: 375.056 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 466.000
• 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