Valine benzyl ester 4-toluenesulfonate

C19H25NO5SCAS 16652-76-9379.47 g/mol

Open in Covalent MOL file
H2NOOSOOOH
EsterPrimary amineSulfonic acid

Properties

Molecular formula
C19H25NO5S
Molar mass
379.47 g/mol
Exact mass
379.1453 Da
Melting point
158–160 °C
logP
2.95Crippen estimate
Polar surface area
106.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
5
Stereocentres
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
16652-76-9
SMILES
CC(C)[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey
QWUQVUDPBXFOKF-MERQFXBCSA-N
InChI
InChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1

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Names and synonyms

13 names · show all
  • L-Valine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
  • Benzyl L-valinate p-toluenesulfonate
  • L-Valine benzyl ester p-toluenesulfonate salt
  • Benzyl L-valinate tosylate
  • Benzyl L-valinate p-toluenesulfonic acid salt
  • Valine, benzyl ester, p-toluenesulfonate, L-
  • L-Valine, phenylmethyl ester, 4-methylbenzenesulfonate
  • Valine, benzyl ester, p-toluenesulfonate
  • L-Valine benzyl ester toluenesulfonate
  • L-Valine benzyl ester p-toluenesulfonate
  • Valine benzyl ester tosylate
  • L-Valine benzyl ester tosylate
  • O-Benzyl-L-valine toluene-p-sulphonate

Work with Valine benzyl ester 4-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 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate2491-17-0Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate4641-47-8Salt L-Aspartic acid dibenzyl ester tosylate2886-33-1Salt

Similar compounds

L-Threonine benzyl ester hydrochloride33645-24-851 % similar D-Threonine benzyl ester hydrochloride75748-36-651 % similar Benzyl isobutyrate103-28-647 % similar Alanine benzyl ester hydrochloride5557-83-545 % similar Benzyl (2S)-2-hydroxypropanoate56777-24-344 % similar Z-Ser(tos)-ome1492-52-043 % similar L-Tartaric acid dibenzyl ester622-00-442 % similar Benzyl 3-hydroxycyclobutane-1-carboxylate480449-99-841 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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