[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C19H19Cl2NO3S — CID 7841039

IUPAC[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@H](NC(=O)COC(=O)CCSc1ccc(Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C19H19Cl2NO3S/c1-13(14-3-2-4-16(21)11-14)22-18(23)12-25-19(24)9-10-26-17-7-5-15(20)6-8-17/h2-8,11,13H,9-10,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyGOUJIWLNWXOPOB-ZDUSSCGKSA-N
MW412.34 g/mol
LogP4.90
Rot. Bonds8

About [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7841039) has the molecular formula C19H19Cl2NO3S and a molecular weight of 412.34 g/mol. Its IUPAC name is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7841039
Molecular FormulaC19H19Cl2NO3S
Molecular Weight412.34 g/mol
Exact Mass411.05
IUPAC Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@H](NC(=O)COC(=O)CCSc1ccc(Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C19H19Cl2NO3S/c1-13(14-3-2-4-16(21)11-14)22-18(23)12-25-19(24)9-10-26-17-7-5-15(20)6-8-17/h2-8,11,13H,9-10,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyGOUJIWLNWXOPOB-ZDUSSCGKSA-N
XLogP4.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate with MolForge

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579291
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321562
methyl (2R)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-4-methylpentanoate
CID 8578350
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 42976650
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868247
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
CID 9063151
methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578355
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842460
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912381
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509062

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 7841039) is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is C[C@H](NC(=O)COC(=O)CCSc1ccc(Cl)cc1)c1cccc(Cl)c1.
What is the InChIKey of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is GOUJIWLNWXOPOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19Cl2NO3S/c1-13(14-3-2-4-16(21)11-14)22-18(23)12-25-19(24)9-10-26-17-7-5-15(20)6-8-17/h2-8,11,13H,9-10,12H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 412.34 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7841039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).