chempirical

N-[(4-Methylphenyl)sulfonyl]-L-alanine 1H-indol-3-yl ester

C18H18N2O4SCAS 75062-54-3358.41 g/mol

Open in Covalent MOL file
SOONHOONH
EsterSulfonamide

Properties

Molecular formula
C18H18N2O4S
Molar mass
358.41 g/mol
Exact mass
358.0987 Da
logP
2.75Crippen estimate
Polar surface area
88.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
75062-54-3
SMILES
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2c[nH]c3ccccc23)cc1
InChIKey
CBIVSVOVPJAVRE-ZDUSSCGKSA-N
InChI
InChI=1S/C18H18N2O4S/c1-12-7-9-14(10-8-12)25(22,23)20-13(2)18(21)24-17-11-19-16-6-4-3-5-15(16)17/h3-11,13,19-20H,1-2H3/t13-/m0/s1

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Names and synonyms

5 names
  • L-Alanine, N-[(4-methylphenyl)sulfonyl]-, 1H-indol-3-yl ester
  • Taloxin
  • N-Tosyl-L-alanyloxy)-indole
  • (S)-1H-Indol-3-yl 2-(4-methylphenylsulfonamido)propanoate
  • N-Tosyl-L-alanine 3-indoxyl ester

Work with N-[(4-Methylphenyl)sulfonyl]-L-alanine 1H-indol-3-yl ester

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

Indoxyl acetate608-08-244 % similar Tosyl phenylalanyl chloromethyl ketone402-71-137 % similar N-Cyclohexyl-4-toluenesulfonamide80-30-836 % similar α-Tosyl-L-arginine methyl ester901-47-336 % similar Indol-3-yl potassium sulfate2642-37-734 % similar N-[(4-Methylphenyl)sulfonyl]-L-glutamic acid4816-80-234 % similar α-N-Tosyl-L-arginine methyl ester hydrochloride1784-03-834 % similar N-Benzyl-P-toluenesulfonamide1576-37-034 % similar

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

Elsewhere

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