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.

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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

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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 Boc-3-bromo-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 Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid479064-93-2 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

Elsewhere

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