chempirical

Beta-alanine benzyl ester P-toluenesulfonate salt

C17H21NO5SCAS 27019-47-2351.42 g/mol

Open in Covalent MOL file
SOOOHOONH2
EsterPrimary amineSulfonic acid

Properties

Molecular formula
C17H21NO5S
Molar mass
351.42 g/mol
Exact mass
351.1140 Da
logP
2.32Crippen estimate
Polar surface area
106.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
5

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
27019-47-2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CCN
InChIKey
FRHWYVGCFUQMJR-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2.C7H8O3S/c11-7-6-10(12)13-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-8,11H2;2-5H,1H3,(H,8,9,10)

Weigh it out

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

Work with Beta-alanine benzyl 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 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate2491-17-0Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate4641-47-8Salt

Similar compounds

Dibenzyl succinate103-43-548 % similar Benzyl butyrate103-37-746 % similar Glycine benzyl ester monohydrochloride2462-31-943 % similar Benzyl-PEG5-ots129086-10-842 % similar Tosylate of triethylene glycol monobenzyl ether84131-04-442 % similar Benzyl propionate122-63-442 % similar Benzyl 2-hydroxyacetate30379-58-942 % similar 16-(Benzyloxy)-16-oxohexadecanoic acid146004-98-042 % similar

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

Elsewhere

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