chempirical

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

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

6 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

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

Similar compounds

L-Glutamic acid dibenzyl ester p-toluenesulfonate2791-84-682 % similar L-Phenylalanine benzyl ester p-toluenesulfonate1738-78-980 % similar L-Leucine benzyl ester p-toluenesulfonate1738-77-875 % similar Tyrosine benzyl ester tosylate (salt)53587-11-472 % similar D-Alanine benzyl ester p-toluenesulfonate41036-32-271 % similar L-Alanine benzyl ester tosylate42854-62-671 % similar Glycine benzyl ester p-tosylate1738-76-770 % similar Valine benzyl ester 4-toluenesulfonate16652-76-969 % similar

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

Same formula

L-Aspartic acid dibenzyl ester tosylate2886-33-1

Elsewhere

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