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

C₁₅H₁₈N₂O₄CAS 131724-45-3290.32 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 inhaled100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from the 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, P321, P330, P332+P317, P337+P317, P362+P364, P501

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

7 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
N-(tert-Butoxycarbonyl)-4-cyano-L-phenylalanine

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

Boc-L-phenylalanine13734-34-478 % similar 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-Boc-4-chloro-D-phenylalanine57292-44-173 % similar (2R)-2-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid57292-45-273 % similar N-tert-Butoxycarbonyl-4-iodo-L-phenylalanine62129-44-673 % 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 Boc-D-phe(3-CN)-OH205445-56-3 Boc-L-2-cyanophenylalanine216312-53-7 Boc-D-2-cyanophenylalanine261380-28-3

Elsewhere

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