[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate

C19H21NO5S — CID 8836641

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C19H21NO5S/c1-14(16-8-4-3-5-9-16)20-18(21)12-25-19(22)17-10-6-7-15(11-17)13-26(2,23)24/h3-11,14H,12-13H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyGMXXLGAYVDDZCI-CQSZACIVSA-N
MW375.45 g/mol
LogP2.27
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836641) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836641
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C19H21NO5S/c1-14(16-8-4-3-5-9-16)20-18(21)12-25-19(22)17-10-6-7-15(11-17)13-26(2,23)24/h3-11,14H,12-13H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyGMXXLGAYVDDZCI-CQSZACIVSA-N
XLogP2.27
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate with MolForge

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316
[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate
CID 18075660
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(propylsulfamoyl)benzoate
CID 7537079
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836882
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18082132
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2600062
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836568
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate (CID 8836641) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate is C[C@@H](NC(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is GMXXLGAYVDDZCI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-14(16-8-4-3-5-9-16)20-18(21)12-25-19(22)17-10-6-7-15(11-17)13-26(2,23)24/h3-11,14H,12-13H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).