Fmoc-His(DNP)-OH - ≥97% , CAS No.83999-94-4

CAS: 83999-94-4 Cat. No.: F1319653 Molecular Weight: 543.5 EC Number: 885-688-8 PubChem CID: 10578437

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CN(C=N4)C5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• IUPAC Name: (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• InChIKey: SADTWOVRWZDGHL-QHCPKHFHSA-N
• INCHI: 1S/C27H21N5O8/c33-26(34)23(11-16-13-30(15-28-16)24-10-9-17(31(36)37)12-25(24)32(38)39)29-27(35)40-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,15,22-23H,11,14H2,(H,29,35)(H,33,34)/t23-/m0/s1
• Isomeric SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CN(C=N4)C5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• PubChem CID: 10578437
• Molecular Weight: 543.5

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 Histidine 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: Histidine and derivatives
• Alternative Parents: Fluorenes Phenylimidazoles Nitrobenzenes Imidazolyl carboxylic acids and derivatives Nitroaromatic compounds N-substituted imidazoles Heteroaromatic compounds Carbamate esters Azacyclic compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Organic oxides Organic salts Organic zwitterions Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Histidine or derivatives - Fluorene - 1-phenylimidazole - Nitrobenzene - Nitroaromatic compound - Imidazolyl carboxylic acid derivative - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carbamic acid ester - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic zwitterion - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as histidine 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: 543.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 543.139 Da
• Monoisotopic Mass: 543.139 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 934.000
• 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