chempirical

Boc-(S)-3-amino-4-(2,4-dichloro-phenyl)-butyric acid

C15H19Cl2NO4CAS 270063-48-4348.22 g/mol

Open in Covalent MOL file
OONHClClOHO
Aryl halideCarbamateCarboxylic acid

Properties

Molecular formula
C15H19Cl2NO4
Molar mass
348.22 g/mol
Exact mass
347.0691 Da
logP
3.90Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
270063-48-4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=C(C=C(C=C1)Cl)Cl)CC(=O)O
InChIKey
HGGWEUIYPYFHNX-NSHDSACASA-N
InChI
InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)18-11(8-13(19)20)6-9-4-5-10(16)7-12(9)17/h4-5,7,11H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Boc-(S)-3-amino-4-(2,4-dichloro-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.

(R)-3-((tert-Butoxycarbonyl)amino)-4-(2,4-dichlorophenyl)butanoic acid269396-53-4Enantiomer

Similar compounds

Boc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid218608-93-679 % similar Boc-(S)-3-Amino-4-(2-chlorophenyl)butyric acid218608-95-879 % similar Boc-(S)-3-amino-4-(3-chloro-phenyl)-butyric acid270596-39-973 % similar Boc-(S)-3-amino-4-(1-naphthyl)-butyric acid219297-09-364 % similar Boc-(R)-3-amino-4-(3-methyl-phenyl)-butyric acid269398-83-661 % similar Boc-(S)-3-amino-4-(2-trifluoromethyl-phenyl)-butyric acid270065-74-259 % similar Boc-(S)-3-amino-4-(4-pyridyl)-butyric acid219297-13-959 % similar Boc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-85-859 % similar

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

Same formula

(βR)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269396-56-7 (βS)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270063-51-9

Elsewhere

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