chempirical

(R)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoic acid

C15H20ClNO4CAS 218608-96-9313.78 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
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
218608-96-9
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)Cc1ccc(Cl)cc1
InChIKey
XHNLLTGZBXJRGH-GFCCVEGCSA-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-/m1/s1

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

Names and synonyms

3 names
  • (βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid
  • Benzenebutanoic acid, 4-chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)-
  • (3R)-3-(tert-Butoxycarbonylamino)-4-(4-chlorophenyl)butanoic acid

Work with (R)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoic 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.

(βS)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270596-42-4Enantiomer

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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