chempirical

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

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

Weigh it out

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

Names and synonyms

12 names
  • 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

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

Similar compounds

L-Isoleucine benzyl ester p-toluenesulfonate16652-75-879 % similar D-Alanine benzyl ester p-toluenesulfonate41036-32-277 % similar L-Alanine benzyl ester tosylate42854-62-677 % similar L-Phenylalanine benzyl ester p-toluenesulfonate1738-78-973 % similar L-Leucine benzyl ester p-toluenesulfonate1738-77-872 % similar L-Aspartic acid dibenzyl ester tosylate2886-33-169 % similar D-Aspartic acid dibenzyl ester tosylate4079-64-569 % similar L-Glutamic acid dibenzyl ester p-toluenesulfonate2791-84-667 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook