chempirical

Boc-3-chloro-L-phenylalanine

C14H18ClNO4CAS 114873-03-9299.75 g/mol

Open in Covalent MOL file
OONHClOHO
Aryl halideCarboxylic acid

Properties

Molecular formula
C14H18ClNO4
Molar mass
299.75 g/mol
Exact mass
299.0924 Da
logP
3.06Crippen estimate
Polar surface area
79.1 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
114873-03-9
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1cccc(Cl)c1)C(=O)O
InChIKey
RCZHBTHQISEPPP-NSHDSACASA-N
InChI
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • 3-Chloro-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine
  • L-Phenylalanine, 3-chloro-N-[(1,1-dimethylethoxy)carbonyl]-
  • (S)-2-[(tert-Butoxycarbonyl)amino]-3-(3-chlorophenyl)propionic acid
  • (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(3-chlorophenyl)propionic acid
  • (S)-2-(tert-Butoxycarbonylamino)-3-(3-chlorophenyl)propanoic acid
  • (S)-N-BOC-3-ChlorophenyLalanine

Work with Boc-3-chloro-L-phenylalanine

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.

Boc-3-chloro-D-phenylalanine80102-25-6Enantiomer

Similar compounds

N-((1,1-Dimethylethoxy)carbonyl)-3-fluoro-L-phenylalanine114873-01-776 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-D-phenylalanine114873-11-976 % similar Boc-L-phenylalanine13734-34-475 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-975 % similar 3-Bromo-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine261360-77-475 % similar 3,4-Dichloro-N-((1,1-dimethylethoxy)carbonyl)-D-phenylalanine114873-13-173 % similar 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine131980-30-872 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-L-phenylalanine142995-31-172 % similar

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

Same formula

Boc-2-chloro-L-phenylalanine114873-02-8 4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid284493-65-8 (S)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid479064-90-9 (βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid479064-93-2 N-(tert-Butoxycarbonyl)-D-4-chlorophenylalanine57292-44-1 Boc-L-4-chlorophe68090-88-0 (R)-2-((tert-Butoxycarbonyl)amino)-3-(2-chlorophenyl)propanoic acid80102-23-4

Elsewhere

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