chempirical

(2R)-2-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid

C14H18FNO4CAS 57292-45-2283.30 g/mol

Open in Covalent MOL file
OONHFOHO
Aryl halideCarboxylic acid

Properties

Molecular formula
C14H18FNO4
Molar mass
283.30 g/mol
Exact mass
283.1220 Da
logP
2.55Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
57292-45-2
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1ccc(F)cc1)C(=O)O
InChIKey
RCXSXRAUMLKRRL-LLVKDONJSA-N
InChI
InChI=1S/C14H18FNO4/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

4 names
  • (2R)-2-(tert-Butoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid
  • D-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-fluoro-
  • N-[(1,1-Dimethylethoxy)carbonyl]-4-fluoro-D-phenylalanine
  • (2R)-3-(4-Fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Work with (2R)-2-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic 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.

Boc-L-4-fluorophe41153-30-4Enantiomer

Similar compounds

N-[(1,1-Dimethylethoxy)carbonyl]-3,5-difluoro-L-phenylalanine205445-52-979 % similar 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 N-((1,1-Dimethylethoxy)carbonyl)-4-(trifluoromethyl)-L-phenylalanine114873-07-376 % similar 4-Amino-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine164332-89-275 % similar N-Boc-4-chloro-D-phenylalanine57292-44-175 % similar

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

Same formula

N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-L-phenylalanine114873-00-6 N-((1,1-Dimethylethoxy)carbonyl)-3-fluoro-L-phenylalanine114873-01-7 N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-D-phenylalanine114873-10-8 N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-D-phenylalanine114873-11-9 β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenepropanoic acid284493-59-0 3-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid284493-72-7 (3S)-3-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid479064-88-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook