[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate

C21H25NO4S — CID 11927617

IUPAC[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESCC(C)c1ccc(CCNC(=O)COC(=O)c2ccccc2[S@@](C)=O)cc1
InChIInChI=1S/C21H25NO4S/c1-15(2)17-10-8-16(9-11-17)12-13-22-20(23)14-26-21(24)18-6-4-5-7-19(18)27(3)25/h4-11,15H,12-14H2,1-3H3,(H,22,23)/t27-/m1/s1
InChIKeyXOZLJWZQLDLNCU-HHHXNRCGSA-N
MW387.50 g/mol
LogP3.06
Rot. Bonds8

About [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11927617) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11927617
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESCC(C)c1ccc(CCNC(=O)COC(=O)c2ccccc2[S@@](C)=O)cc1
InChIInChI=1S/C21H25NO4S/c1-15(2)17-10-8-16(9-11-17)12-13-22-20(23)14-26-21(24)18-6-4-5-7-19(18)27(3)25/h4-11,15H,12-14H2,1-3H3,(H,22,23)/t27-/m1/s1
InChIKeyXOZLJWZQLDLNCU-HHHXNRCGSA-N
XLogP3.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926734
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926869
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927602
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927108
[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926664
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927593
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927197
[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfinylbenzoate
CID 17467396
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-methoxybenzoate
CID 9011270
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-fluoro-4-methoxybenzoate
CID 40666503
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11926455
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927308

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate (CID 11927617) is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate is CC(C)c1ccc(CCNC(=O)COC(=O)c2ccccc2[S@@](C)=O)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is XOZLJWZQLDLNCU-HHHXNRCGSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15(2)17-10-8-16(9-11-17)12-13-22-20(23)14-26-21(24)18-6-4-5-7-19(18)27(3)25/h4-11,15H,12-14H2,1-3H3,(H,22,23)/t27-/m1/s1.
What are the key properties of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate?
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 387.50 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).