Fmoc-Cys(npys)-OH - ≥95% , CAS No.159700-51-3

CAS: 159700-51-3 Cat. No.: F1001127 Molecular Weight: 497.54 PubChem CID: 56776990

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CSSC4=C(C=CC=N4)[N+](=O)[O-])C(=O)O
• IUPAC Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-nitropyridin-2-yl)disulfanyl]propanoic acid
• InChIKey: POIHHIXLTDNIII-IBGZPJMESA-N
• INCHI: 1S/C23H19N3O6S2/c27-22(28)19(13-33-34-21-20(26(30)31)10-5-11-24-21)25-23(29)32-12-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-11,18-19H,12-13H2,(H,25,29)(H,27,28)/t19-/m0/s1
• Isomeric SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CSSC4=C(C=CC=N4)[N+](=O)[O-])C(=O)O
• PubChem CID: 56776990
• Molecular Weight: 497.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Cysteine and derivatives 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 oxides Organic zwitterions Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Organic salts
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorene - Cysteine or derivatives - Alpha-amino acid or derivatives - Nitroaromatic compound - Pyridine - Carbamic acid ester - Heteroaromatic compound - C-nitro compound - Organic disulfide - Organic nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic salt - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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: 497.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 497.072 Da
• Monoisotopic Mass: 497.072 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 716.000
• 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