(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenebutanoic acid

C₁₅H₂₀FNO₄CAS 270596-51-5297.33 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: Sin 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

270596-51-5

SMILES

CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1cccc(F)c1

InChIKey

ZKVPDNJRPDEQCZ-LBPRGKRZSA-N

InChI

InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

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Names and synonyms

2 names

Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-3-fluoro-, (βS)-
(3S)-3-[(tert-Butoxycarbonyl)amino]-4-(3-fluorophenyl)butanoic acid

Work with (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenebutanoic 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]-3-methylbenzenebutanoic acid270062-93-677 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-776 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3,4-difluorobenzenebutanoic acid270063-54-274 % similar (βR)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-83-273 % similar (βS)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-86-673 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenebutanoic acid219297-11-771 % similar (βR)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269396-56-771 % similar (βS)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270063-51-971 % 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 (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-(2-fluorophenyl)butanoic acid218608-98-1 (S)-3-((tert-Butoxycarbonyl)amino)-4-(2-fluorophenyl)butanoic acid218608-99-2 Boc-(R)-3-amino-4-(4-fluoro-phenyl)-butyric acid218609-00-8

Elsewhere

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