chempirical

L-Leucine allyl ester P-toluenesulfonate salt

C16H25NO5SCAS 88224-03-7343.44 g/mol

Open in Covalent MOL file
SOOOHOONH2
AlkeneEsterPrimary amineSulfonic acid

Properties

Molecular formula
C16H25NO5S
Molar mass
343.44 g/mol
Exact mass
343.1453 Da
logP
2.33Crippen estimate
Polar surface area
106.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

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

Identifiers

CAS number
88224-03-7
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C[C@@H](C(=O)OCC=C)N
InChIKey
VIDHIGJZWRNZDG-QRPNPIFTSA-N
InChI
InChI=1S/C9H17NO2.C7H8O3S/c1-4-5-12-9(11)8(10)6-7(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h4,7-8H,1,5-6,10H2,2-3H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1

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Names and synonyms

1 names
  • (S)-Allyl 2-amino-4-methylpentanoate 4-methylbenzenesulfonate

Work with L-Leucine allyl ester P-toluenesulfonate salt

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 L-Aspartic acid dibenzyl ester tosylate2886-33-1Salt L-Leucine benzyl ester p-toluenesulfonate1738-77-8Salt

Similar compounds

Leucine ethyl ester hydrochloride2743-40-038 % similar Allyl lactate5349-55-338 % similar D-Leucine methyl ester hydrochloride5845-53-434 % similar Leucine methyl ester hydrochloride7517-19-334 % similar H-D-Leu-otbu hcl13081-32-833 % similar L-Leucine tert-butyl ester hydrochloride2748-02-933 % similar Allyl 2-(isopentyloxy)acetate67634-00-832 % similar Poly(4-styrenesulfonic acid)28210-41-532 % similar

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

Elsewhere

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