L-Aspartic acid dibenzyl ester tosylate

C₂₅H₂₇NO₇SCAS 2886-33-1485.55 g/mol

Open in Covalent MOL file

Ester Primary amine Sulfonic acid

Properties

Molecular formula: C₂₅H₂₇NO₇S
Molar mass: 485.55 g/mol
Exact mass: 485.1508 Da
logP: 3.43Crippen estimate
Polar surface area: 133.0 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2886-33-1

SMILES

Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1

InChIKey

HLMUYZYLPUHSNV-NTISSMGPSA-N

InChI

InChI=1S/C18H19NO4.C7H8O3S/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16H,11-13,19H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1

Weigh it out

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

Names and synonyms

12 names

L-Aspartic acid, 1,4-bis(phenylmethyl) ester, 4-methylbenzenesulfonate (1:1)
Aspartic acid, dibenzyl ester, p-toluenesulfonate
L-Aspartic acid, bis(phenylmethyl) ester, 4-methylbenzenesulfonate
Dibenzyl aspartate p-tosylate
L-Aspartic acid α,α-dibenzyl ester tosylate
Dibenzyl L-aspartate tosylate
Dibenzyl aspartate tosylate salt
Dibenzyl aspartate tosylate
L-Aspartic acid dibenzyl ester p-toluenesulfonate
L-Aspartic acid dibenzyl ester p-toluenesulfonate salt
S-Aspartic acid dibenzyl ester p-tosylate
L-Aspartic acid dibenzyl ester 4-toluenesulfonate salt

Work with L-Aspartic acid dibenzyl ester tosylate

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 D-Aspartic acid dibenzyl ester tosylate4079-64-5Enantiomer 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

Similar compounds

H-D-Asp(obzl)-oh13188-89-152 % similar 4-(Phenylmethyl) hydrogen L-aspartate2177-63-152 % similar H-Asp-OBzl7362-93-852 % similar Dibenzyl L-glutamate hydrochloride4561-10-849 % similar D-Serine benzyl ester hydrochloride151651-44-447 % similar L-Serine benzyl ester hydrochloride60022-62-047 % similar Phenylalanine benzyl ester hydrochloride2462-32-046 % similar L-Glutamic acid alpha-benzyl ester13030-09-645 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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