(S)-2-((tert-Butoxycarbonyl)amino)-3-(perfluorophenyl)propanoic acid

C₁₄H₁₄F₅NO₄CAS 34702-60-8355.26 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₁₄H₁₄F₅NO₄
Molar mass: 355.26 g/mol
Exact mass: 355.0843 Da
logP: 2.90Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

34702-60-8

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=C(C(=C(C(=C1F)F)F)F)F)C(=O)O

InChIKey

UZDKQMIDSLETST-LURJTMIESA-N

InChI

InChI=1S/C14H14F5NO4/c1-14(2,3)24-13(23)20-6(12(21)22)4-5-7(15)9(17)11(19)10(18)8(5)16/h6H,4H2,1-3H3,(H,20,23)(H,21,22)/t6-/m0/s1

Weigh it out

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

Names and synonyms

1 names

Boc-L-pentafluorophenylalanine

Work with (S)-2-((tert-Butoxycarbonyl)amino)-3-(perfluorophenyl)propanoic 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.

Boc-D-pentafluorophenylalanine136207-26-6Enantiomer

Similar compounds

Boc-D-3,4,5-trifluorophenylalanine205445-55-269 % similar Boc-L-3,4-difluorophe198474-90-762 % similar (R)-2-((tert-Butoxycarbonyl)amino)-4,4-dimethylpentanoic acid112695-98-460 % similar Boc-L-aspartic acid 4-tert-butyl ester1676-90-060 % similar N-tert-Butyloxycarbonylcysteine20887-95-060 % similar Boc-4-iodo-D-phenylalanine176199-35-259 % similar Boc-D-4,4'-biphenylalanine128779-47-558 % similar Boc-L-4,4'-biphenylalanine147923-08-858 % similar

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

Elsewhere

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