chempirical

Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid

C14H18ClNO4CAS 479064-93-2299.75 g/mol

Open in Covalent MOL file
OONHOHOCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C14H18ClNO4
Molar mass
299.75 g/mol
Exact mass
299.0924 Da
logP
3.58Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
479064-93-2
SMILES
CC(C)(C)OC(O)=N[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey
ZPXVKCUGZBGIBW-LLVKDONJSA-N
InChI
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • (βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid
  • Benzenepropanoic acid, 4-chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)-
  • (R)-3-(4-Chlorophenyl)-3-[[[(2-methylpropan-2-yl)oxy]carbonyl]amino]propanoic acid
  • (R)-3-tert-Butoxycarbonylamino-3-(4-chlorophenyl)propionicacid
  • (3R)-3-[[(tert-Butoxy)carbonyl]amino]-3-(4-chlorophenyl)propanoic acid
  • (3R)-3-(4-Chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
  • (R)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid

Work with Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic 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.

(S)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid479064-90-9Enantiomer 4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid284493-65-8Stereo not defined

Similar compounds

(3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid479064-88-577 % similar (betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)-4-fluorobenzenepropanoic acid479064-94-377 % similar (3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid479064-96-577 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid479064-97-677 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-876 % similar (βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid261165-06-475 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenepropanoic acid284493-59-071 % similar (R)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoic acid218608-96-969 % similar

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

Same formula

Boc-2-chloro-L-phenylalanine114873-02-8 Boc-3-chloro-L-phenylalanine114873-03-9 N-Boc-4-chloro-D-phenylalanine57292-44-1 Boc-L-4-chlorophe68090-88-0 (R)-2-((tert-Butoxycarbonyl)amino)-3-(2-chlorophenyl)propanoic acid80102-23-4 Boc-3-chloro-D-phenylalanine80102-25-6

Elsewhere

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