chempirical

3,4-Dichloro-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine

C14H17Cl2NO4CAS 114873-13-1334.19 g/mol

Open in Covalent MOL file
OONHClClOHO
Aryl halideCarboxylic acid

Properties

Molecular formula
C14H17Cl2NO4
Molar mass
334.19 g/mol
Exact mass
333.0535 Da
logP
3.72Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
114873-13-1
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey
UGZIQCCPEDCGGN-LLVKDONJSA-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-/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • D-Phenylalanine, 3,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]-
  • N-Boc-D-3,4-dichlorophenylalanine
  • N-(tert-Butoxycarbonyl)-D-3,4-dichlorophenylalanine
  • (R)-2-[(tert-Butoxycarbonyl)amino]-3-(3,4-dichlorophenyl)propionic acid

Work with 3,4-Dichloro-N-[(1,1-dimethylethoxy)carbonyl]-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

Similar compounds

N-(tert-Butoxycarbonyl)-D-4-chlorophenylalanine57292-44-174 % similar 3-Chloro-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine114873-03-973 % similar O-[(2,6-Dichlorophenyl)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosine40298-71-370 % similar Boc-L-tyrosine3978-80-170 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-L-phenylalanine114873-01-770 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-D-phenylalanine114873-11-970 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3,4-difluoro-D-phenylalanine205445-51-870 % similar (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenepropanoic acid76985-10-970 % similar

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

Elsewhere

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