(3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid

C₁₄H₁₈FNO₄CAS 479064-88-5283.30 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₄H₁₈FNO₄
Molar mass: 283.30 g/mol
Exact mass: 283.1220 Da
logP: 3.07Crippen estimate
Polar surface area: 79.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4
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

479064-88-5

SMILES

CC(C)(C)OC(O)=N[C@@H](CC(=O)O)c1ccc(F)cc1

InChIKey

WRVBNEFIXONNFA-NSHDSACASA-N

InChI

InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1

Weigh it out

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

Names and synonyms

6 names

(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-fluorobenzenepropanoic acid
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-fluoro-, (βS)-
(3S)-3-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid
(3S)-3-(4-Fluorophenyl)-3-[[(tert-butoxy)carbonyl]amino]propanoic acid
(S)-3-((tert-Butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoicacid
(3S)-3-(4-Fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Work with (3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)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.

(betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)-4-fluorobenzenepropanoic acid479064-94-3Enantiomer 3-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid284493-72-7Stereo not defined

Similar compounds

(3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid479064-96-578 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid479064-97-678 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-878 % similar (βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid261165-06-477 % similar 4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid284493-65-877 % similar Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid479064-93-277 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenebutanoic acid270596-51-560 % similar (2R)-2-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid57292-45-260 % similar

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

Same formula

N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-L-phenylalanine114873-00-6 N-((1,1-Dimethylethoxy)carbonyl)-3-fluoro-L-phenylalanine114873-01-7 N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-D-phenylalanine114873-10-8 N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-D-phenylalanine114873-11-9 β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenepropanoic acid284493-59-0 Boc-L-4-fluorophe41153-30-4

Elsewhere

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