chempirical

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

C15H20ClNO4CAS 270596-42-4313.78 g/mol

Open in Covalent MOL file
OONHOHOCl
Aryl halideCarboxylic 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 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

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

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

Names and synonyms

4 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

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

Similar compounds

(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-96-978 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic 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

(βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid218608-96-9 Salinosporamide A437742-34-2

Elsewhere

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