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

C₁₅H₂₀ClNO₄CAS 270596-39-9313.78 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₁₅H₂₀ClNO₄
Molar mass: 313.78 g/mol
Exact mass: 313.1081 Da
logP: 3.25Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

270596-39-9

SMILES

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

InChIKey

APXVJJBVNYZEDD-LBPRGKRZSA-N

InChI

InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

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Names and synonyms

1 names

(S)-3-(Boc-amino)-4-(3-chlorophenyl)butyric acid

Work with Boc-(S)-3-amino-4-(3-chloro-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

Boc-(R)-3-amino-4-(3-methyl-phenyl)-butyric acid269398-83-677 % similar (S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-676 % similar (R)-3-((tert-Butoxycarbonyl)amino)-4-(2,4-dichlorophenyl)butanoic acid269396-53-473 % similar Boc-(R)-3-amino-4-(3-trifluoromethyl-phenyl)-butyric acid269726-74-173 % similar Boc-(S)-3-amino-4-(2,4-dichloro-phenyl)-butyric acid270063-48-473 % similar Boc-(S)-3-amino-4-(3-trifluoromethyl-phenyl)-butyric acid270065-77-573 % similar Boc-(R)-3-amino-4-(2-naphthyl)-butyric acid219297-10-672 % similar Boc-(R)-3-amino-4-(3,4-difluoro-phenyl)-butyric acid269396-59-069 % similar

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

Same formula

Boc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid218608-93-6 Boc-(S)-3-Amino-4-(2-chlorophenyl)butyric acid218608-95-8 (R)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoic acid218608-96-9 (βS)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270596-42-4 Salinosporamide A437742-34-2

Elsewhere

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