Boc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid

C₁₆H₂₃NO₄CAS 269398-85-8293.36 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₆H₂₃NO₄
Molar mass: 293.36 g/mol
Exact mass: 293.1627 Da
logP: 2.91Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 5
Stereocentres: Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

269398-85-8

SMILES

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

InChIKey

KAHQBNUMNOJEPZ-CYBMUJFWSA-N

InChI

InChI=1S/C16H23NO4/c1-11-5-7-12(8-6-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m1/s1

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Work with Boc-(R)-3-amino-4-(4-methyl-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

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.

(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-96-9Enantiomer

Similar compounds

(S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-680 % similar Boc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid218608-97-078 % similar Boc-(R)-3-amino-4-(4-fluoro-phenyl)-butyric acid218609-00-878 % similar Boc-(R)-3-amino-4-(4-iodo-phenyl)-butyric acid269396-71-678 % similar Boc-(S)-3-amino-4-(4-bromo-phenyl)-butyric acid270062-85-678 % similar Boc-(S)-3-amino-4-(4-pyridyl)-butyric acid219297-13-976 % similar Boc-(R)-3-amino-4-(3-thienyl)-butyric acid269726-92-371 % similar (S)-3-((tert-Butoxycarbonyl)amino)-4-(4-nitrophenyl)butanoic acid127106-71-270 % similar

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

Same formula

(betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)benzenepentanoic acid218608-83-4 (S)-3-((tert-Butoxycarbonyl)amino)-5-phenylpentanoic acid218608-84-5 (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid269398-80-3 Boc-(R)-3-amino-4-(3-methyl-phenyl)-butyric acid269398-83-6 (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid270062-90-3 (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid270062-93-6

Elsewhere

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