(3R)-3-(((tert-Butoxy)carbonyl)amino)-4-(2-fluorophenyl)butanoic acid

C₁₅H₂₀FNO₄CAS 218608-98-1297.33 g/mol

Open in Covalent MOL file

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

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

218608-98-1

SMILES

CC(C)(C)OC(O)=N[C@@H](CC(=O)O)Cc1ccccc1F

InChIKey

PUMMDCKRQRQFAD-LLVKDONJSA-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-/m1/s1

Weigh it out

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

Names and synonyms

5 names

(βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid
Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-2-fluoro-, (βR)-
(3R)-3-[(tert-Butoxycarbonyl)amino]-4-(2-fluorophenyl)butanoic acid
(R)-3-[(tert-Butoxycarbonyl)amino]-4-(2-fluorophenyl)butanoic acid
(3R)-[(tert-Butoxycarbonyl)amino]-4-(2-fluorophenyl)butanoic acid

Work with (3R)-3-(((tert-Butoxy)carbonyl)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.

(S)-3-((tert-Butoxycarbonyl)amino)-4-(2-fluorophenyl)butanoic acid218608-99-2Enantiomer

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

PubChem CAS Common Chemistry NIST WebBook