chempirical

L-Alanine benzyl ester tosylate

C17H21NO5SCAS 42854-62-6351.42 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
115–117 °C
logP
2.32Crippen estimate
Polar surface area
106.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
42854-62-6
SMILES
C[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey
NWOPHJSSBMABBD-QRPNPIFTSA-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-;/m0./s1

Weigh it out

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

Names and synonyms

13 names · show all
  • L-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
  • L-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate
  • Alanine, benzyl ester, p-toluenesulfonate, L-
  • L-Alanine benzyl ester p-toluenesulfonate
  • Alanine benzyl ester tosylate
  • (S)-Alanine benzyl ester tosylate
  • L-Alanine benzyl ester 4-toluenesulfonic acid salt
  • L-Alanine benzyl ester p-toluenesulfonate salt
  • L-Alanine benzyl ester p-toluenesulfonic acid salt
  • (S)-Alanine benzyl ester p-toluenesulfonate
  • Benzyl L-alaninate p-toluenesulfonate
  • Benzyl L-alaninate tosylate
  • (S)-Benzyl 2-aminopropanoate 4-methylbenzenesulfonate

Work with L-Alanine benzyl ester tosylate

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

Valine benzyl ester 4-toluenesulfonate16652-76-977 % similar L-Phenylalanine benzyl ester p-toluenesulfonate1738-78-975 % similar L-Leucine benzyl ester p-toluenesulfonate1738-77-875 % similar L-Isoleucine benzyl ester p-toluenesulfonate16652-75-872 % similar L-Aspartic acid dibenzyl ester tosylate2886-33-171 % similar D-Aspartic acid dibenzyl ester tosylate4079-64-571 % similar L-Glutamic acid dibenzyl ester p-toluenesulfonate2791-84-669 % similar Tyrosine benzyl ester tosylate (salt)53587-11-468 % similar

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

Same formula

D-Alanine benzyl ester p-toluenesulfonate41036-32-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook