[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

C19H19ClN2O4S — CID 55925854

IUPAC[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCSc1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-12(21-18(24)15-5-3-4-6-16(15)20)19(25)26-11-17(23)22-13-7-9-14(27-2)10-8-13/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,23)/t12-/m0/s1
InChIKeyCAFLYDFPJBPXLP-LBPRGKRZSA-N
MW406.89 g/mol
LogP3.36
Rot. Bonds7

About [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 55925854) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID55925854
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCSc1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-12(21-18(24)15-5-3-4-6-16(15)20)19(25)26-11-17(23)22-13-7-9-14(27-2)10-8-13/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,23)/t12-/m0/s1
InChIKeyCAFLYDFPJBPXLP-LBPRGKRZSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55925743
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570560
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55925646
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 41080941
[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566767
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570685
2-chloro-N-[(2S)-3-methyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 9153625
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793414
[2-(4-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563182
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570853
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 42898503
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570855

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (CID 55925854) is [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is CSc1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is CAFLYDFPJBPXLP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-12(21-18(24)15-5-3-4-6-16(15)20)19(25)26-11-17(23)22-13-7-9-14(27-2)10-8-13/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,23)/t12-/m0/s1.
What are the key properties of [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 406.89 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 55925854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).