L-Isoleucine allyl ester P-toluenesulfonate salt

C₁₆H₂₅NO₅SCAS 88224-05-9343.44 g/mol

Open in Covalent MOL file

Alkene Ester Primary amine Sulfonic 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 Å²
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. Search the SDS library

Identifiers

CAS number

88224-05-9

SMILES

CC[C@H](C)[C@@H](C(=O)OCC=C)N.CC1=CC=C(C=C1)S(=O)(=O)O

InChIKey

KLSHVPHGOQRRIE-WSZWBAFRSA-N

InChI

InChI=1S/C9H17NO2.C7H8O3S/c1-4-6-12-9(11)8(10)7(3)5-2;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)/t7-,8-;/m0./s1

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Names and synonyms

1 names

H-Ile-OAll.TosOH

Work with L-Isoleucine 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

Ethyl 2-amino-3-methylvalerate hydrochloride56782-52-641 % similar Methyl isoleucinate hydrochloride18598-74-837 % similar Allyl lactate5349-55-336 % similar L-Isoleucine tert-butyl ester hydrochloride69320-89-435 % similar D-P-Methyl sulfone phenyl ethyl serinate36983-12-734 % similar L-Alloisoleucine1509-34-833 % similar D-Alloisoleucine1509-35-933 % similar D-Isoleucine319-78-833 % similar

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

Elsewhere

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