chempirical

tert-Butoxycarbonyl-L-isoleucine

C11H21NO4CAS 13139-16-7231.29 g/mol

Open in Covalent MOL file
NHOOOOH
Carboxylic acid

Properties

Molecular formula
C11H21NO4
Molar mass
231.29 g/mol
Exact mass
231.1471 Da
Melting point
48–52 °C
logP
2.21Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
S, Sin 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
13139-16-7
SMILES
CC[C@H](C)[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChIKey
QJCNLJWUIOIMMF-YUMQZZPRSA-N
InChI
InChI=1S/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1

Weigh it out

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

Names and synonyms

14 names · show all
  • L-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]-
  • N-Boc-L-isoleucine
  • (2S,3S)-2-(tert-Butoxycarbonylamino)-3-methylpentanoic acid
  • Isoleucine, N-carboxy-, N-tert-butyl ester, L-
  • N-[(1,1-Dimethylethoxy)carbonyl]-L-isoleucine
  • N-(tert-Butoxycarbonyl)-L-isoleucine
  • N-(tert-Butyloxycarbonyl)-L-isoleucine
  • N-Carboxyisoleucine N-tert-butyl ester
  • N-tert-Butoxycarbonylisoleucine
  • BOC-isoleucine
  • BOC-L-isoleucine
  • NSC 334311
  • N-t-Boc-L-isoleucine
  • (2S,3S)-2-[(tert-Butoxycarbonyl)amino]-3-methylpentanoic acid

Work with tert-Butoxycarbonyl-L-isoleucine

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-D-isoleucine55721-65-8Enantiomer

Similar compounds

Boc-L-valine13734-41-368 % similar (2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid34306-42-866 % similar N-tert-Butoxycarbonyl-L-threonine2592-18-964 % similar N-[(1,1-Dimethylethoxy)carbonyl]-D-threonine55674-67-464 % similar Boc-ile-OSu3392-08-363 % similar (2S,3R)-3-(tert-Butoxy)-2-(((tert-butoxy)carbonyl)amino)butanoic acid13734-40-263 % similar (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid155905-77-463 % similar N-(tert-Butoxycarbonyl)-L-cyclohexylglycine109183-71-361 % similar

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

Same formula

N-[(1,1-Dimethylethoxy)carbonyl]glycine 1,1-dimethylethyl ester111652-20-1 Boc-D-alpha-T-butylglycine124655-17-0 Boc-L-leucine13139-15-6 tert-Butoxycarbonyl-D-leucine16937-99-8 Boc-L-beta-homovaline183990-64-9 Boc-N-methyl-L-valine45170-31-8 N-[(1,1-Dimethylethoxy)carbonyl]-D-norleucine55674-63-0

Elsewhere

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