chempirical

3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine

C15H18N2O4CAS 131980-30-8290.32 g/mol

Open in Covalent MOL file
OONHNOHO
Carboxylic acidNitrile

Properties

Molecular formula
C15H18N2O4
Molar mass
290.32 g/mol
Exact mass
290.1267 Da
logP
2.28Crippen estimate
Polar surface area
102.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
131980-30-8
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1cccc(C#N)c1)C(=O)O
InChIKey
FDQDHMZKOPOWFE-LBPRGKRZSA-N
InChI
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-5-4-6-11(7-10)9-16/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • L-Phenylalanine, 3-cyano-N-[(1,1-dimethylethoxy)carbonyl]-
  • BOC-3-Cyano-L-phenylalanine
  • 3-Cyano-BOC-L-phenylalanine
  • (S)-2-((tert-Butoxycarbonyl)amino)-3-(3-cyanophenyl)propanoicacid
  • (S)-2-((tert-Butoxycarbonyl)amino)-3-(3-cyanophenyl)propanoic acid

Work with 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-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-tert-Butoxycarbonyl-D-phenylalanine18942-49-974 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-L-phenylalanine114873-01-772 % similar 3-Chloro-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine114873-03-972 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-D-phenylalanine114873-11-972 % similar 3-Bromo-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine261360-77-471 % similar (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenepropanoic acid76985-10-969 % similar (βR)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-83-269 % similar (βS)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-86-669 % similar

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

Same formula

4-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine131724-45-3 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine205445-56-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook