D-Alanine benzyl ester p-toluenesulfonate

C17H21NO5SCAS 41036-32-2351.42 g/mol

Open in Covalent MOL file
H2NOOSOOOH
EsterPrimary amineSulfonic acid

Properties

Molecular formula
C17H21NO5S
Molar mass
351.42 g/mol
Exact mass
351.1140 Da
Melting point
113–114 °C
logP
2.32Crippen estimate
Polar surface area
106.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
41036-32-2
SMILES
C[C@@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey
NWOPHJSSBMABBD-DDWIOCJRSA-N
InChI
InChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1

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Names and synonyms

6 names
  • D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
  • D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate
  • Benzyl D-alaninate p-toluenesulfonate
  • D-Alanine benzyl ester tosylate
  • D-Alanine benzyl ester p-toluenesulfonate salt
  • O-Benzyl-D-alanine toluene-p-sulfonate

Work with D-Alanine 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 L-Alanine benzyl ester tosylate42854-62-6Enantiomer 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 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

Benzyl isobutyrate103-28-649 % similar Benzyl (2S)-2-hydroxypropanoate56777-24-346 % similar L-Threonine benzyl ester hydrochloride33645-24-845 % similar D-Threonine benzyl ester hydrochloride75748-36-645 % similar L-Valine benzyl ester hydrochloride2462-34-245 % similar Z-Ser(tos)-ome1492-52-044 % similar L-Tartaric acid dibenzyl ester622-00-443 % similar L-Glutamic acid alpha-benzyl ester13030-09-643 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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