D-Aspartic acid dibenzyl ester tosylate

C25H27NO7SCAS 4079-64-5485.55 g/mol

Open in Covalent MOL file
SOOOHH2NOOOO
EsterPrimary amineSulfonic 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 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
8
Stereocentres
Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
4079-64-5
SMILES
Cc1ccc(S(=O)(=O)O)cc1.N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey
HLMUYZYLPUHSNV-PKLMIRHRSA-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-;/m1./s1

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Names and synonyms

7 names
  • D-Aspartic acid, 1,4-bis(phenylmethyl) ester, 4-methylbenzenesulfonate (1:1)
  • Aspartic acid, dibenzyl ester, p-toluenesulfonate, D-
  • D-Aspartic acid, bis(phenylmethyl) ester, 4-methylbenzenesulfonate
  • D-Aspartic acid dibenzyl ester p-toluenesulfonate
  • (R)-Aspartic acid dibenzyl ester p-tosylate
  • Dibenzyl D-aspartate tosylate
  • D-Aspartic acid dibenzyl ester-p-toluenesulfonate

Work with D-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 L-Aspartic acid dibenzyl ester tosylate2886-33-1Enantiomer 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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