Boc-D-phe(3-CN)-OH

C15H18N2O4CAS 205445-56-3290.32 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
Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
205445-56-3
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1cccc(C#N)c1)C(=O)O
InChIKey
FDQDHMZKOPOWFE-GFCCVEGCSA-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-/m1/s1

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Names and synonyms

2 names
  • 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine
  • D-Phenylalanine, 3-cyano-N-[(1,1-dimethylethoxy)carbonyl]-

Work with Boc-D-phe(3-CN)-OH

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.

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

Similar compounds

Boc-L-phenylalanine13734-34-474 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-974 % similar N-((1,1-Dimethylethoxy)carbonyl)-3-fluoro-L-phenylalanine114873-01-772 % similar Boc-3-chloro-L-phenylalanine114873-03-972 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-D-phenylalanine114873-11-972 % similar Boc-3-bromo-D-phenylalanine261360-77-471 % similar (2R)-2-(((tert-Butoxy)carbonyl)amino)-3-(naphthalen-2-yl)propanoic acid76985-10-969 % similar (βR)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-83-269 % 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 Boc-L-2-cyanophenylalanine216312-53-7 Boc-D-2-cyanophenylalanine261380-28-3

Elsewhere

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