(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)benzenebutanoic acid

C16H20F3NO4CAS 270065-80-0347.33 g/mol

Open in Covalent MOL file
OONHOOHFFF
Alkyl halideCarboxylic acid

Properties

Molecular formula
C16H20F3NO4
Molar mass
347.33 g/mol
Exact mass
347.1344 Da
logP
3.82Crippen 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.

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Identifiers

CAS number
270065-80-0
SMILES
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIKey
UKFKHDUXBBWVHB-LBPRGKRZSA-N
InChI
InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-4-6-11(7-5-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m0/s1

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Names and synonyms

3 names
  • Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)-, (βS)-
  • (3S)-3-[[[(1,1-Dimethylethyl)oxy]carbonyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
  • (S)-3-((tert-Butoxycarbonyl)amino)-4-(4-(trifluoromethyl)phenyl)butanoic acid

Work with (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)benzenebutanoic 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.

(βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)benzenebutanoic acid269726-77-4Enantiomer

Similar compounds

(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-96-975 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-774 % similar (R)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoic acid218608-96-973 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid270065-71-973 % similar (βS)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270596-42-473 % similar (βR)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-86-570 % similar (βS)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-89-970 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3,4-difluorobenzenebutanoic acid270063-54-269 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Boc-(R)-3-amino-4-(3-trifluoromethyl-phenyl)-butyric acid269726-74-1 Boc-(S)-3-amino-4-(2-trifluoromethyl-phenyl)-butyric acid270065-74-2 Boc-(S)-3-amino-4-(3-trifluoromethyl-phenyl)-butyric acid270065-77-5

Elsewhere

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