chempirical

Tyrosine benzyl ester tosylate (salt)

C23H25NO6SCAS 53587-11-4443.51 g/mol

Open in Covalent MOL file
SOOOHH2NOHOO
EsterPhenolPrimary amineSulfonic acid

Properties

Molecular formula
C23H25NO6S
Molar mass
443.51 g/mol
Exact mass
443.1403 Da
Melting point
179–180.5 °C
logP
3.25Crippen estimate
Polar surface area
126.9 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
53587-11-4
SMILES
Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChIKey
PJGVHBLZZQDFFM-RSAXXLAASA-N
InChI
InChI=1S/C16H17NO3.C7H8O3S/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,15,18H,10-11,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1

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

Names and synonyms

7 names
  • L-Tyrosine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
  • L-Tyrosine, phenylmethyl ester, 4-methylbenzenesulfonate (salt)
  • Tyrosine benzyl ester tosylate
  • (S)-Tyrosine benzyl ester tosylate
  • L-Tyrosine benzyl ester 4-methylbenzenesulfonate
  • L-Tyrosine benzyl ester p-toluenesulfonate
  • Benzyl L-tyrosinate tosylate

Work with Tyrosine benzyl ester tosylate (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

Similar compounds

L-Phenylalanine benzyl ester p-toluenesulfonate1738-78-989 % similar L-Leucine benzyl ester p-toluenesulfonate1738-77-872 % similar L-Aspartic acid dibenzyl ester tosylate2886-33-172 % similar D-Aspartic acid dibenzyl ester tosylate4079-64-572 % similar L-Glutamic acid dibenzyl ester p-toluenesulfonate2791-84-669 % similar D-Alanine benzyl ester p-toluenesulfonate41036-32-268 % similar L-Alanine benzyl ester tosylate42854-62-668 % similar Valine benzyl ester 4-toluenesulfonate16652-76-966 % similar

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

Elsewhere

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