(S)-Boc-4-fluoro-β-Phe-OH - ≥98%(HPLC) , CAS No.479064-88-5

CAS: 479064-88-5 Cat. No.: I134980 Molecular Weight: 283.3 EC Number: 969-219-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

MFCD03427919 | (betaS)-beta-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-fluorobenzenepropanoic acid | AKOS016842513 | PS-12365 | (S)-Boc-4-fluoro-beta-Phe-OH | AM9558 | (3S)-3-[(tert-butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid | AC-22033 | Boc-(S)-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD03427919 | (betaS)-beta-[[(1, 1-Dimethylethoxy)carbonyl]amino]-4-fluorobenzenepropanoic acid | AKOS016842513 | PS-12365 | (S)-Boc-4-fluoro-beta-Phe-OH | AM9558 | (3S)-3-[(tert-butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid | AC-22033 | Boc-(S)-

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488196012
• Canonical Smiles: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=C(C=C1)F
• IUPAC Name: (3S)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: WRVBNEFIXONNFA-NSHDSACASA-N
• INCHI: 1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=CC=C(C=C1)F
• WGK Germany: 3
• Molecular Weight: 283.3
• Reaxy-Rn: 29400258
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29400258&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Fluorobenzenes Aryl fluorides Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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: 283.290 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 283.122 Da
• Monoisotopic Mass: 283.122 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 346.000
• 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