Boc-3,4-difluoro-L-beta-homophenylalanine - ≥98% , CAS No.270063-54-2

CAS: 270063-54-2 Cat. No.: B355870 Molecular Weight: 315.32

GRADE & PURITY ≥98%

Synonyms

SCHEMBL1519632 | (S)-3-(tert-butoxycarbonylamino)-4-(3,4-difluorophenyl)butanoic acid | AC-22212 | (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(3,4-difluorophenyl)butanoic acid | AKOS015948781 | (betaS)-beta-[[(1,1-Dimethylethoxy)carbonyl]amino]-3,4-difluorob

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1519632 | (S)-3-(tert-butoxycarbonylamino)-4-(3, 4-difluorophenyl)butanoic acid | AC-22212 | (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(3, 4-difluorophenyl)butanoic acid | AKOS015948781 | (betaS)-beta-[[(1, 1-Dimethylethoxy)carbonyl]amino]-3, 4-difluorob

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193247
• Canonical Smiles: CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1)F)F)CC(=O)O
• IUPAC Name: (3S)-4-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• InChIKey: XZGBRONJONQTTA-JTQLQIEISA-N
• INCHI: 1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-10(8-13(19)20)6-9-4-5-11(16)12(17)7-9/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)F)F)CC(=O)O
• Molecular Weight: 315.32
• Reaxy-Rn: 53448054
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=53448054&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Fluorobenzenes Aryl fluorides Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Amphetamine or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carbamic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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: 315.310 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 315.128 Da
• Monoisotopic Mass: 315.128 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 397.000
• 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