chempirical

3-Bromo-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine

C14H18BrNO4CAS 261360-77-4344.21 g/mol

Open in Covalent MOL file
OONHBrOHO
Aryl halideCarboxylic acid

Properties

Molecular formula
C14H18BrNO4
Molar mass
344.21 g/mol
Exact mass
343.0419 Da
logP
3.17Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
261360-77-4
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1cccc(Br)c1)C(=O)O
InChIKey
FBUDYESOPLBQIR-LLVKDONJSA-N
InChI
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1

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Names and synonyms

4 names
  • D-Phenylalanine, 3-bromo-N-[(1,1-dimethylethoxy)carbonyl]-
  • N-(tert-Butoxycarbonyl)-D-3-bromophenylalanine
  • (R)-2-(tert-Butoxycarbonyl)amino-3-(3-bromophenyl)propanoic acid
  • (R)-N-Boc-3-BromophenyLalanine

Work with 3-Bromo-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine

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

N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-L-phenylalanine114873-01-775 % similar 3-Chloro-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine114873-03-975 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-D-phenylalanine114873-11-975 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-973 % similar 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine131980-30-871 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-L-phenylalanine142995-31-171 % similar 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine205445-56-371 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine82317-82-671 % similar

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

Same formula

(βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid261165-06-4

Elsewhere

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