chempirical

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

C15H18N2O4CAS 131724-45-3290.32 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
131724-45-3
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(C#N)cc1)C(=O)O
InChIKey
RMBLTLXJGNILPG-LBPRGKRZSA-N
InChI
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/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

6 names
  • (2S)-2-(tert-Butoxycarbonylamino)-3-(4-cyanophenyl)propanoic acid
  • L-Phenylalanine, 4-cyano-N-[(1,1-dimethylethoxy)carbonyl]-
  • (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-cyanophenyl)propionic acid
  • (2S)-3-(4-Cyanophenyl)-2-(tert-butoxycarbonylamino)propanoic acid
  • (S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-cyanophenyl)propionic acid
  • (S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-cyanophenyl)propanoic acid

Work with 4-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-phenylalanine18942-49-978 % similar Boc-L-tyrosine3978-80-177 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine80102-27-875 % similar 4-Amino-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine164332-89-273 % similar N-(tert-Butoxycarbonyl)-D-4-chlorophenylalanine57292-44-173 % similar (2R)-2-(tert-Butoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid57292-45-273 % similar N-tert-Butoxycarbonyl-4-iodo-L-phenylalanine62129-44-673 % similar 4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine104504-43-071 % similar

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

Same formula

3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine131980-30-8 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine205445-56-3

Elsewhere

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