L-Phenylalanine benzyl ester p-toluenesulfonate

C23H25NO5SCAS 1738-78-9427.52 g/mol

Open in Covalent MOL file
SOOOHNH2OO
EsterPrimary amineSulfonic acid

Properties

Molecular formula
C23H25NO5S
Molar mass
427.52 g/mol
Exact mass
427.1453 Da
Melting point
170.5–171.5 °C
logP
3.54Crippen estimate
Polar surface area
106.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

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

Search the SDS library

Identifiers

CAS number
1738-78-9
SMILES
Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey
ZLZGBBIPWXUQST-RSAXXLAASA-N
InChI
InChI=1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1

Weigh it out

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

Names and synonyms

9 names
  • L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
  • Alanine, phenyl-, benzyl ester, p-toluenesulfonate, L-
  • L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate
  • Alanine, phenyl-, benzyl ester, p-toluenesulfonate
  • L-Phenylalanine benzyl ester tosylate
  • Benzyl L-phenylalaninate p-toluenesulfonate
  • L-Phenylalanine benzyl ester p-toluenesulfonic acid salt
  • Benzyl L-phenylalaninate tosylate
  • 3-Phenyl-L-alanine benzyl ester 4-toluenesulphonate

Work with L-Phenylalanine benzyl ester p-toluenesulfonate

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 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate2491-17-0Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate4641-47-8Salt

Similar compounds

O-Benzyl-L-tyrosine benzyl ester hydrochloride52142-01-553 % similar D-Serine benzyl ester hydrochloride151651-44-449 % similar Phenylalanine ethyl ester hydrochloride3182-93-249 % similar L-Serine benzyl ester hydrochloride60022-62-049 % similar H-D-Phe-oet hcl63060-94-649 % similar H-Asp-OBzl7362-93-849 % similar Phenylalanine methyl ester2577-90-448 % similar L-Glutamic acid alpha-benzyl ester13030-09-647 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook