chempirical

N-Boc-4-chloro-D-phenylalanine

C14H18ClNO4CAS 57292-44-1299.75 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
Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
57292-44-1
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1ccc(Cl)cc1)C(=O)O
InChIKey
BETBOAZCLSJOBQ-LLVKDONJSA-N
InChI
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(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

10 names
  • N-(tert-Butoxycarbonyl)-D-4-chlorophenylalanine
  • D-Phenylalanine, 4-chloro-N-[(1,1-dimethylethoxy)carbonyl]-
  • 4-Chloro-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine
  • BOC-4-chloro-D-phenylalanine
  • N-(tert-Butoxycarbonyl)-4-chloro-D-phenylalanine
  • N-tert-Butoxycarbonyl-p-chloro-D-phenylalanine
  • (R)-2-[(tert-Butoxycarbonyl)amino]-3-(4-chlorophenyl)propionic acid
  • (R)-2-tert-Butoxycarbonylamino-3-(4-chlorophenyl)propionic acid
  • (2R)-2-(tert-Butoxycarbonylamino)-3-(4-chlorophenyl)propanoic acid
  • (R)-2-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid

Work with N-Boc-4-chloro-D-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-L-4-chlorophe68090-88-0Enantiomer

Similar compounds

Boc-L-tyrosine3978-80-178 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine80102-27-877 % similar Boc-L-phenylalanine13734-34-476 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-976 % similar 4-Amino-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine164332-89-275 % similar (2R)-2-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid57292-45-275 % similar N-tert-Butoxycarbonyl-4-iodo-L-phenylalanine62129-44-675 % similar 3,4-Dichloro-N-((1,1-dimethylethoxy)carbonyl)-D-phenylalanine114873-13-174 % 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 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 (R)-2-((tert-Butoxycarbonyl)amino)-3-(2-chlorophenyl)propanoic acid80102-23-4 Boc-3-chloro-D-phenylalanine80102-25-6

Elsewhere

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