N-tert-Butoxycarbonyl-4-iodo-L-phenylalanine

C14H18INO4CAS 62129-44-6391.21 g/mol

Open in Covalent MOL file
OONHIOHO
Aryl halideCarboxylic acid

Properties

Molecular formula
C14H18INO4
Molar mass
391.21 g/mol
Exact mass
391.0281 Da
logP
3.02Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
62129-44-6
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(I)cc1)C(=O)O
InChIKey
JZLZDBGQWRBTHN-NSHDSACASA-N
InChI
InChI=1S/C14H18INO4/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-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-iodo-
  • N-[(1,1-Dimethylethoxy)carbonyl]-4-iodo-L-phenylalanine
  • N-BOC-4-Iodo-L-phenylalanine
  • N-(tert-Butoxycarbonyl)-p-iodo-L-phenylalanine
  • (S)-2-(tert-Butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid

Work with N-tert-Butoxycarbonyl-4-iodo-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-4-iodo-D-phenylalanine176199-35-2Enantiomer

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 N-Boc-4-chloro-D-phenylalanine57292-44-175 % similar (2R)-2-(((tert-Butoxy)carbonyl)amino)-3-(4-fluorophenyl)propanoic acid57292-45-275 % similar 4-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine131724-45-373 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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