Fmoc-(R)-3-amino-3-(3-trifluoromethylphenyl)propionic acid - ≥98% , CAS No.517905-87-2

CAS: 517905-87-2 Cat. No.: F337560 Molecular Weight: 455.43 EC Number: 854-889-2

GRADE & PURITY ≥98%

Synonyms

A50478 | AC-25358 | MFCD03428040 | (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid | Fmoc-(R)-3-Amino-3-(3-trifluoromethylphenyl)-propionic acid | (R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(3-(trifluorome

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A50478 | AC-25358 | MFCD03428040 | (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid | Fmoc-(R)-3-Amino-3-(3-trifluoromethylphenyl)-propionic acid | (R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(3-(trifluorome

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193258
• Canonical Smiles: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC(=O)O)C4=CC(=CC=C4)C(F)(F)F
• IUPAC Name: (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
• InChIKey: YOGSOMNKKBEWAJ-JOCHJYFZSA-N
• INCHI: 1S/C25H20F3NO4/c26-25(27,28)16-7-5-6-15(12-16)22(13-23(30)31)29-24(32)33-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m1/s1
• Isomeric SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC(=O)O)C4=CC(=CC=C4)C(F)(F)F
• Molecular Weight: 455.43
• Reaxy-Rn: 54540066
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54540066&ln=

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: Phenylpropanoic acids Trifluoromethylbenzenes Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Fluorene - 3-phenylpropanoic-acid - Trifluoromethylbenzene - Monocyclic benzene moiety - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - 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: 455.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 455.134 Da
• Monoisotopic Mass: 455.134 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 678.000
• 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