Fmoc-styryl-L-beta-homoalanine - ≥98% , CAS No.270596-45-7

CAS: 270596-45-7 Cat. No.: F338314 Molecular Weight: 427.5 PubChem CID: 5706715

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195613
• Canonical Smiles: C1=CC=C(C=C1)C=CCC(CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• IUPAC Name: (E,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid
• InChIKey: MLWHGLZHUJARIA-ZBWUASRJSA-N
• INCHI: 1S/C27H25NO4/c29-26(30)17-20(12-8-11-19-9-2-1-3-10-19)28-27(31)32-18-25-23-15-6-4-13-21(23)22-14-5-7-16-24(22)25/h1-11,13-16,20,25H,12,17-18H2,(H,28,31)(H,29,30)/b11-8+/t20-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)/C=C/C[C@@H](CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• PubChem CID: 5706715
• Molecular Weight: 427.5

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: Styrenes Medium-chain fatty acids Amino fatty acids Unsaturated fatty acids Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Fluorene - Styrene - Medium-chain fatty acid - Amino fatty acid - Monocyclic benzene moiety - Unsaturated fatty acid - Fatty acid - Fatty acyl - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aromatic homopolycyclic 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: 427.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 427.178 Da
• Monoisotopic Mass: 427.178 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 634.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1