chempirical

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

C14H17Cl2NO4CAS 80741-39-5334.19 g/mol

Open in Covalent MOL file
OONHClClOHO
Aryl halideCarbamateCarboxylic 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 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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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