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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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Names and synonyms

9 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
  • O-Benzyl-L-isoleucine toluene-p-sulphonate

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

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.

p-Toluenesulfonic acid monohydrate6192-52-5Hydrate p-Toluenesulfonic acid104-15-4Free acid Sodium p-toluenesulfonate657-84-1Salt Pyridinium p-toluenesulfonate24057-28-1Salt Collidinium P-toluenesulfonate59229-09-3Salt Ferric p-toluenesulfonate77214-82-5Salt Trump IR134127-48-3Salt O-Benzylglycine toluene-p-sulphonate1738-76-7Salt L-Alanine benzyl ester tosylate42854-62-6Salt Valine benzyl ester 4-toluenesulfonate16652-76-9Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate2491-17-0Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate4641-47-8Salt

Similar compounds

L-Threonine benzyl ester hydrochloride33645-24-848 % similar D-Threonine benzyl ester hydrochloride75748-36-648 % similar L-Valine benzyl ester hydrochloride2462-34-247 % similar Benzyl isobutyrate103-28-644 % similar N-[(Phenylmethoxy)carbonyl]-L-isoleucine3160-59-642 % similar Alanine benzyl ester hydrochloride5557-83-542 % similar Benzyl (2S)-2-hydroxypropanoate56777-24-341 % similar Ethyl 2-amino-3-methylvalerate hydrochloride56782-52-641 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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