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

C₁₅H₁₈N₂O₄CAS 131980-30-8290.32 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile

Properties

Molecular formula: C₁₅H₁₈N₂O₄
Molar mass: 290.32 g/mol
Exact mass: 290.1267 Da
logP: 2.28Crippen estimate
Polar surface area: 102.9 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled50% of notifiers
H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

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.

Boc-D-phe(3-CN)-OH205445-56-3Enantiomer

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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