chempirical

(S)-3-((tert-Butoxycarbonyl)amino)-4-(2-fluorophenyl)butanoic acid

C15H20FNO4CAS 218608-99-2297.33 g/mol

Open in Covalent MOL file
OONHOOHF
Aryl halideCarboxylic acid

Properties

Molecular formula
C15H20FNO4
Molar mass
297.33 g/mol
Exact mass
297.1376 Da
logP
2.94Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
218608-99-2
SMILES
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccccc1F
InChIKey
PUMMDCKRQRQFAD-NSHDSACASA-N
InChI
InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid
  • Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-2-fluoro-, (βS)-
  • (3S)-3-[(tert-Butoxycarbonyl)amino]-4-(2-fluorophenyl)butanoic acid

Work with (S)-3-((tert-Butoxycarbonyl)amino)-4-(2-fluorophenyl)butanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(3R)-3-(((tert-Butoxy)carbonyl)amino)-4-(2-fluorophenyl)butanoic acid218608-98-1Enantiomer

Similar compounds

(βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid269398-80-375 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid270062-90-375 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-1-naphthalenebutanoic acid190190-49-974 % similar (βR)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-80-972 % similar (βS)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-83-372 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-771 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3,4-difluorobenzenebutanoic acid270063-54-269 % similar N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-L-phenylalanine114873-00-667 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Boc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid218608-97-0 Boc-(R)-3-amino-4-(4-fluoro-phenyl)-butyric acid218609-00-8 (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenebutanoic acid270596-51-5

Elsewhere

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