chempirical

L-Isoleucine benzyl ester p-toluenesulfonate

C20H27NO5SCAS 16652-75-8393.50 g/mol

Open in Covalent MOL file
H2NOOSOOOH
EsterPrimary amineSulfonic acid

Properties

Molecular formula
C20H27NO5S
Molar mass
393.50 g/mol
Exact mass
393.1610 Da
Melting point
153–155 °C
logP
3.34Crippen estimate
Polar surface area
106.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
6
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
16652-75-8
SMILES
CC[C@H](C)[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey
XAWVXTVKSVYPNE-JGAZGGJJSA-N
InChI
InChI=1S/C13H19NO2.C7H8O3S/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,12H,3,9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)/t10-,12-;/m0./s1

Weigh it out

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

Names and synonyms

8 names
  • L-Isoleucine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
  • Isoleucine, benzyl ester, p-toluenesulfonate, L-
  • L-Isoleucine, phenylmethyl ester, 4-methylbenzenesulfonate
  • Isoleucine benzyl ester tosylate
  • L-Isoleucine benzyl ester tosylate
  • Isoleucine benzyl ester p-toluenesulfonate
  • Benzyl L-isoleucinate tosylate
  • Benzyl L-isoleucinate p-toluenesulfonate

Work with L-Isoleucine benzyl ester p-toluenesulfonate

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

Valine benzyl ester 4-toluenesulfonate16652-76-979 % similar D-Alanine benzyl ester p-toluenesulfonate41036-32-272 % similar L-Alanine benzyl ester tosylate42854-62-672 % similar L-Phenylalanine benzyl ester p-toluenesulfonate1738-78-968 % similar L-Aspartic acid dibenzyl ester tosylate2886-33-165 % similar D-Aspartic acid dibenzyl ester tosylate4079-64-565 % similar L-Glutamic acid dibenzyl ester p-toluenesulfonate2791-84-663 % similar Tyrosine benzyl ester tosylate (salt)53587-11-462 % similar

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

Same formula

L-Leucine benzyl ester p-toluenesulfonate1738-77-8

Elsewhere

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