chempirical

O-Benzyl-L-tyrosine toluene-p-sulphonate

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

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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

8 names
  • L-Tyrosine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
  • L-Tyrosine, phenylmethyl ester, 4-methylbenzenesulfonate (salt)
  • Tyrosine benzyl ester tosylate (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 O-Benzyl-L-tyrosine toluene-p-sulphonate

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 L-Aspartic acid dibenzyl ester tosylate2886-33-1Salt L-Leucine benzyl ester p-toluenesulfonate1738-77-8Salt

Similar compounds

Phenylalanine benzyl ester hydrochloride2462-32-054 % similar L-Tyrosine ethyl ester949-67-752 % similar O-Benzyl-L-tyrosine benzyl ester hydrochloride52142-01-550 % similar D-Tyrosine ethyl ester hydrochloride23234-43-749 % similar Ethyl L-tyrosinate hydrochloride4089-07-049 % similar Methyl L-tyrosinate1080-06-448 % similar Z-Tyr-obzl5513-40-647 % similar L-Tyrosine 1,1-dimethylethyl ester16874-12-746 % similar

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

Elsewhere

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