chempirical

Boc-(S)-3-amino-4-(2-trifluoromethyl-phenyl)-butyric acid

C16H20F3NO4CAS 270065-74-2347.33 g/mol

Open in Covalent MOL file
OONHFFFOHO
Alkyl halideCarbamateCarboxylic acid

Properties

Molecular formula
C16H20F3NO4
Molar mass
347.33 g/mol
Exact mass
347.1344 Da
logP
3.62Crippen estimate
Polar surface area
75.6 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
270065-74-2
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1C(F)(F)F)CC(=O)O
InChIKey
YQJFIZXCXGBMPB-NSHDSACASA-N
InChI
InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-11(9-13(21)22)8-10-6-4-5-7-12(10)16(17,18)19/h4-7,11H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t11-/m0/s1

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Names and synonyms

1 names
  • (S)-3-((tert-Butoxycarbonyl)amino)-4-(2-(trifluoromethyl)phenyl)butanoic acid

Work with Boc-(S)-3-amino-4-(2-trifluoromethyl-phenyl)-butyric 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

Boc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid218608-93-671 % similar Boc-(S)-3-Amino-4-(2-chlorophenyl)butyric acid218608-95-871 % similar Boc-(S)-3-amino-4-(1-naphthyl)-butyric acid219297-09-371 % similar Fmoc-(R)-3-amino-4-(2-trifluoromethyl-phenyl)-butyric acid269726-72-969 % similar (S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-669 % similar Boc-L-2-trifluoromethylphe167993-21-768 % similar Boc-(R)-3-amino-4-(3-benzothienyl)-butyric acid190190-48-863 % similar Boc-L-beta-homotryptophan229639-48-963 % 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 (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)benzenebutanoic acid269726-77-4 Boc-(S)-3-amino-4-(3-trifluoromethyl-phenyl)-butyric acid270065-77-5 (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)benzenebutanoic acid270065-80-0

Elsewhere

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