chempirical

(βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid

C14H18BrNO4CAS 261165-06-4344.20 g/mol

Open in Covalent MOL file
OONHOHOBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C14H18BrNO4
Molar mass
344.20 g/mol
Exact mass
343.0419 Da
logP
3.69Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
261165-06-4
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)c1ccc(Br)cc1
InChIKey
ZAMLGGRVTAXBHI-NSHDSACASA-N
InChI
InChI=1S/C14H18BrNO4/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

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Names and synonyms

2 names
  • Benzenepropanoic acid, 4-bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
  • (S)-3-(4-Bromophenyl)-3-[(tert-butoxycarbonyl)amino]propanoic acid

Work with (βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic 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-fluorobenzenepropanoic acid479064-88-577 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-fluorobenzenepropanoic acid479064-94-377 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenepropanoic acid479064-96-577 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenepropanoic acid479064-97-677 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-876 % similar 4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid284493-65-875 % similar (βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid479064-93-275 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenepropanoic acid284493-59-067 % similar

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

Same formula

3-Bromo-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine261360-77-4

Elsewhere

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