(S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethylamine N-acetyl-L-leucine salt

C₂₀H₃₄N₂O₇SCAS 608141-43-1446.56 g/mol

Open in Covalent MOL file

Alcohol Carboxylic Acid Primary Amine Sulfone

Properties

Molecular formula: C₂₀H₃₄N₂O₇S
Molar mass: 446.56 g/mol
Exact mass: 446.2087 Da
logP: 2.60Crippen estimate
Polar surface area: 148.5 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 10

Identifiers

CAS number

608141-43-1

SMILES

CC(O)=N[C@@H](CC(C)C)C(=O)O.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC

InChIKey

KJZXYHPZWRDLAR-JIJBYVMQSA-N

InChI

InChI=1S/C12H19NO4S.C8H15NO3/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(2)4-7(8(11)12)9-6(3)10/h5-7,10H,4,8,13H2,1-3H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t10-;7-/m10/s1

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

Names and synonyms

1 names

L-Leucine, N-acetyl-, compd. with (αS)-3-ethoxy-4-methoxy-α-[(methylsulfonyl)methyl]benzenemethanamine (1:1)

Work with (S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethylamine N-acetyl-L-leucine salt

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

Elsewhere

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