Glycylglycine benzyl ester p-toluenesulfonate

C₁₈H₂₂N₂O₆SCAS 1738-82-5394.44 g/mol

Open in Covalent MOL file

Amide Ester Primary amine Sulfonic acid

Properties

Molecular formula: C₁₈H₂₂N₂O₆S
Molar mass: 394.44 g/mol
Exact mass: 394.1199 Da
logP: 1.05Crippen estimate
Polar surface area: 135.8 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 6

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number

1738-82-5

SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CNC(=O)CN

InChIKey

RWBJLSORGVEMHA-UHFFFAOYSA-N

InChI

InChI=1S/C11H14N2O3.C7H8O3S/c12-6-10(14)13-7-11(15)16-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-8,12H2,(H,13,14);2-5H,1H3,(H,8,9,10)

Weigh it out

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

Names and synonyms

1 names

Gly-gly benzyl ester P-toluenesulfonate salt

Work with Glycylglycine benzyl ester p-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 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

Glycine benzyl ester monohydrochloride2462-31-942 % similar Benzyl-PEG5-ots129086-10-839 % similar Tosylate of triethylene glycol monobenzyl ether84131-04-439 % similar Benzyl propionate122-63-438 % similar Benzyl 2-hydroxyacetate30379-58-938 % similar Carbobenzoxyglycylglycine2566-19-038 % similar Z-Ser(tos)-ome1492-52-038 % similar Dibenzyl succinate103-43-538 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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