(βS)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid

C₁₅H₂₀ClNO₄CAS 270596-42-4313.78 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₅H₂₀ClNO₄
Molar mass: 313.78 g/mol
Exact mass: 313.1081 Da
logP: 3.45Crippen 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 irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

270596-42-4

SMILES

CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccc(Cl)cc1

InChIKey

XHNLLTGZBXJRGH-LBPRGKRZSA-N

InChI

InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

Weigh it out

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

Names and synonyms

5 names

Benzenebutanoic acid, 4-chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
(3S)-3-[(tert-Butoxycarbonyl)amino]-4-(4-chlorophenyl)butanoic acid
(3S)-4-(4-Chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
(S)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoicacid
Boc-(S)-3-Amino-4-(4-chloro-phenyl)-butyric acid

Work with (βS)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic 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.

(R)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoic acid218608-96-9Enantiomer

Similar compounds

(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-96-978 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-777 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid270065-71-976 % similar (βR)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269396-56-775 % similar (βS)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270063-51-975 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)benzenebutanoic acid269726-77-473 % similar (βR)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-86-573 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)benzenebutanoic acid270065-80-073 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Boc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid218608-93-6 Boc-(S)-3-Amino-4-(2-chlorophenyl)butyric acid218608-95-8 Boc-(S)-3-amino-4-(3-chloro-phenyl)-butyric acid270596-39-9 Salinosporamide A437742-34-2

Elsewhere

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