(2S)-2-(((tert-Butoxy)carbonyl)amino)-3-(3,4-dichlorophenyl)propanoic acid

C₁₄H₁₇Cl₂NO₄CAS 80741-39-5334.19 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₁₄H₁₇Cl₂NO₄
Molar mass: 334.19 g/mol
Exact mass: 333.0535 Da
logP: 3.51Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
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, 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

80741-39-5

SMILES

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

InChIKey

UGZIQCCPEDCGGN-NSHDSACASA-N

InChI

InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1

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Names and synonyms

1 names

Boc-L-3,4-dichlorophe

Work with (2S)-2-(((tert-Butoxy)carbonyl)amino)-3-(3,4-dichlorophenyl)propanoic 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.

3,4-Dichloro-N-((1,1-dimethylethoxy)carbonyl)-D-phenylalanine114873-13-1Enantiomer

Similar compounds

Boc-2-chloro-L-phenylalanine114873-02-875 % similar (R)-2-((tert-Butoxycarbonyl)amino)-3-(2-chlorophenyl)propanoic acid80102-23-475 % similar Boc-L-4-chlorophe68090-88-074 % similar Boc-3-chloro-D-phenylalanine80102-25-673 % similar Boc-D-tyr-oh70642-86-370 % similar Boc-3-methyl-L-phenylalanine114873-06-270 % similar (R)-2-((tert-Butoxycarbonyl)amino)-3-(m-tolyl)propanoic acid114873-14-270 % similar Boc-L-3,4-difluorophe198474-90-770 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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