Boc-(S)-3-amino-4-(4-bromo-phenyl)-butyric acid

C₁₅H₂₀BrNO₄CAS 270062-85-6358.23 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₁₅H₂₀BrNO₄
Molar mass: 358.23 g/mol
Exact mass: 357.0576 Da
logP: 3.36Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

270062-85-6

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)Br)CC(=O)O

InChIKey

GYXZKHKUVVKDHI-LBPRGKRZSA-N

InChI

InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

Weigh it out

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Work with Boc-(S)-3-amino-4-(4-bromo-phenyl)-butyric acid

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

(S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-679 % similar Boc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-85-878 % similar Boc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid218608-97-076 % similar Boc-(R)-3-amino-4-(4-fluoro-phenyl)-butyric acid218609-00-876 % similar Boc-(R)-3-amino-4-(4-iodo-phenyl)-butyric acid269396-71-676 % similar Boc-(S)-3-amino-4-(4-pyridyl)-butyric acid219297-13-974 % similar Boc-(R)-3-amino-4-(3-thienyl)-butyric acid269726-92-369 % similar (S)-3-((tert-Butoxycarbonyl)amino)-4-(4-nitrophenyl)butanoic acid127106-71-269 % similar

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

Elsewhere

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