chempirical

L-Phenylalanine benzyl ester p-toluenesulfonate

C23H25NO5SCAS 1738-78-9427.52 g/mol

Open in Covalent MOL file
SOOOHH2NOO
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

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

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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

Similar compounds

Tyrosine benzyl ester tosylate (salt)53587-11-489 % similar L-Leucine benzyl ester p-toluenesulfonate1738-77-880 % similar L-Aspartic acid dibenzyl ester tosylate2886-33-180 % similar D-Aspartic acid dibenzyl ester tosylate4079-64-580 % similar L-Glutamic acid dibenzyl ester p-toluenesulfonate2791-84-677 % similar D-Alanine benzyl ester p-toluenesulfonate41036-32-275 % similar L-Alanine benzyl ester tosylate42854-62-675 % similar Valine benzyl ester 4-toluenesulfonate16652-76-973 % similar

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

Elsewhere

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