chempirical

(βR)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid

C15H19Cl2NO4CAS 269396-56-7348.22 g/mol

Open in Covalent MOL file
OONHOHOClCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C15H19Cl2NO4
Molar mass
348.22 g/mol
Exact mass
347.0691 Da
logP
4.11Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
269396-56-7
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)Cc1ccc(Cl)c(Cl)c1
InChIKey
WJEUUKADFJNOHW-SNVBAGLBSA-N
InChI
InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)18-10(8-13(19)20)6-9-4-5-11(16)12(17)7-9/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m1/s1

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Names and synonyms

2 names
  • Benzenebutanoic acid, 3,4-dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)-
  • (R)-3-(tert-Butoxycarbonylamino)-4-(3,4-dichlorophenyl)butanoic acid

Work with (βR)-3,4-Dichloro-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

(βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid218608-96-975 % similar (βS)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270596-42-475 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenebutanoic acid219297-11-771 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid270062-93-671 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3,4-difluorobenzenebutanoic acid270063-54-271 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenebutanoic acid270596-51-571 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-96-970 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid270065-71-969 % similar

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

Same formula

(βS)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270063-51-9

Elsewhere

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