N-[4-(Trifluoromethyl)benzoyl]-L-methionine methyl ester

C₁₄H₁₆F₃NO₃SCAS 175202-25-2335.34 g/mol

Open in Covalent MOL file

Alkyl halide Amide Ester Sulfide

Properties

Molecular formula: C₁₄H₁₆F₃NO₃S
Molar mass: 335.34 g/mol
Exact mass: 335.0803 Da
logP: 2.73Crippen estimate
Polar surface area: 55.4 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

Hazards

Warning

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
H335 May cause respiratory irritation100% 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

175202-25-2

SMILES

COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(F)(F)F)cc1

InChIKey

JNLLBMUHOJPZON-NSHDSACASA-N

InChI

InChI=1S/C14H16F3NO3S/c1-21-13(20)11(7-8-22-2)18-12(19)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19)/t11-/m0/s1

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Names and synonyms

2 names

L-Methionine, N-[4-(trifluoromethyl)benzoyl]-, methyl ester
N-(4-(Trifluoromethyl)benzoyl)-L-methionine methyl ester

Work with N-[4-(Trifluoromethyl)benzoyl]-L-methionine methyl ester

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

Methyl 2-([[3,5-di(trifluoromethyl)phenyl]sulfonyl]amino)-4-(methylthio)butanoate175202-21-857 % similar Methyl 4-(trifluoromethyl)benzoate2967-66-043 % similar p-(Trifluoromethyl)benzoylhydrazine339-59-340 % similar Methionine methyl ester hydrochloride2491-18-138 % similar H-D-Met-ome hcl69630-60-038 % similar Diethyl N-(4-aminobenzoyl)-L-glutamate13726-52-836 % similar 1,5-Diethyl N-[4-(methylamino)benzoyl]-L-glutamate2378-95-236 % similar N-Benzoyl-L-threonine methyl ester79893-89-336 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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