(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
ONHOOHOH2NSOOO
Carboxylic acidEtherPrimary amineSulfone

Properties

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

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.

Acetylleucine99-15-0Free acid, stereo not defined N-Acetyl-L-leucine1188-21-2Free acid N-Acetyl-D-leucine19764-30-8Free acid, enantiomer (S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethanamine608141-42-0Free base 1-(3-Ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine253168-94-4Free base, stereo not defined R-Tetrahydropapaverine N-acetyl-L-leucinate141109-12-8Salt

Similar compounds

Apremilast608141-41-949 % similar 1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl) ethanone1450657-28-941 % similar (R)-N-(2-(1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide608141-44-240 % similar 3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid34840-85-239 % similar 3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid34841-09-339 % similar L-Glutamic acid, N-acetyl-, compd. with (αS)-α-(2-methylpropyl)-2-(1-piperidinyl)benzenemethanamine (1:1)219921-94-537 % similar 3-Ethoxy-4-methoxybenzoic acid2651-55-036 % similar (-)-N-Acetylphenylalanine10172-89-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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