[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate

C22H25NO4S — CID 7676096

IUPAC[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)CSc1ccc(C)cc1C
InChIInChI=1S/C22H25NO4S/c1-15-9-10-20(16(2)11-15)28-14-22(26)27-13-21(25)23-19(17(3)24)12-18-7-5-4-6-8-18/h4-11,19H,12-14H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeySTFZUKBYZZLZNV-IBGZPJMESA-N
MW399.51 g/mol
LogP3.26
Rot. Bonds9

About [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate

[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate (PubChem CID 7676096) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
PubChem CID7676096
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)CSc1ccc(C)cc1C
InChIInChI=1S/C22H25NO4S/c1-15-9-10-20(16(2)11-15)28-14-22(26)27-13-21(25)23-19(17(3)24)12-18-7-5-4-6-8-18/h4-11,19H,12-14H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeySTFZUKBYZZLZNV-IBGZPJMESA-N
XLogP3.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550220
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7213084
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570561
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42982229
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352783
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923894
methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55398411
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354810
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7676099
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2-fluorophenoxy)acetate
CID 9140307
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7676056
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804609

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate (CID 7676096) is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate is CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)CSc1ccc(C)cc1C.
What is the InChIKey of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The InChIKey is STFZUKBYZZLZNV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO4S/c1-15-9-10-20(16(2)11-15)28-14-22(26)27-13-21(25)23-19(17(3)24)12-18-7-5-4-6-8-18/h4-11,19H,12-14H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate has a molecular weight of 399.51 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7676096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).