3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)-, 4-methylbenzenesulfonate (1:1)

C₂₄H₂₅NO₅SCAS 77497-97-3439.53 g/mol

Open in Covalent MOL file

Ester Secondary amine Sulfonic acid

Properties

Molecular formula: C₂₄H₂₅NO₅S
Molar mass: 439.53 g/mol
Exact mass: 439.1453 Da
logP: 3.69Crippen estimate
Polar surface area: 92.7 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

77497-97-3

SMILES

Cc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1

InChIKey

PSMBIFNNFMRIMV-NTISSMGPSA-N

InChI

InChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1

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Names and synonyms

2 names

3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (S)-, 4-methylbenzenesulfonate
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)-, 4-methylbenzenesulfonate

Work with 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)-, 4-methylbenzenesulfonate (1:1)

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

L-Phenylalanine benzyl ester p-toluenesulfonate1738-78-966 % similar D-Alanine benzyl ester p-toluenesulfonate41036-32-264 % similar L-Alanine benzyl ester tosylate42854-62-664 % similar Tyrosine benzyl ester tosylate (salt)53587-11-463 % similar Valine benzyl ester 4-toluenesulfonate16652-76-962 % similar L-Leucine benzyl ester p-toluenesulfonate1738-77-860 % similar L-Aspartic acid dibenzyl ester tosylate2886-33-160 % similar D-Aspartic acid dibenzyl ester tosylate4079-64-560 % similar

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

Elsewhere

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