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

C₁₆H₂₀F₃NO₄CAS 270065-80-0347.33 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic 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 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

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

2 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

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

Similar compounds

(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-96-975 % similar (βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic 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 N-[(1,1-Dimethylethoxy)carbonyl]-4-(trifluoromethyl)-L-phenylalanine114873-07-367 % similar

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

Same formula

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

Elsewhere

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