[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate

C21H23NO6S — CID 8857117

IUPAC[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N[C@H](Cc1ccccc1)C(C)=O
InChIInChI=1S/C21H23NO6S/c1-3-29(26,27)19-12-8-7-11-17(19)21(25)28-14-20(24)22-18(15(2)23)13-16-9-5-4-6-10-16/h4-12,18H,3,13-14H2,1-2H3,(H,22,24)/t18-/m1/s1
InChIKeyWTVCSDIPWDIGCF-GOSISDBHSA-N
MW417.48 g/mol
LogP1.95
Rot. Bonds9

About [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate

[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate (PubChem CID 8857117) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate
PubChem CID8857117
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N[C@H](Cc1ccccc1)C(C)=O
InChIInChI=1S/C21H23NO6S/c1-3-29(26,27)19-12-8-7-11-17(19)21(25)28-14-20(24)22-18(15(2)23)13-16-9-5-4-6-10-16/h4-12,18H,3,13-14H2,1-2H3,(H,22,24)/t18-/m1/s1
InChIKeyWTVCSDIPWDIGCF-GOSISDBHSA-N
XLogP1.95
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-methoxybenzoate
CID 7811805
[2-(benzylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854954
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 46793438
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878337
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-amino-4-chlorobenzoate
CID 7864614
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46789929
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-phenoxybenzoate
CID 7838118
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150103
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2,6-dimethylquinoline-3-carboxylate
CID 18272332
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate
CID 46816147
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] pyrazine-2-carboxylate
CID 7985817

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate (CID 8857117) is [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N[C@H](Cc1ccccc1)C(C)=O.
What is the InChIKey of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate?
The InChIKey is WTVCSDIPWDIGCF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-3-29(26,27)19-12-8-7-11-17(19)21(25)28-14-20(24)22-18(15(2)23)13-16-9-5-4-6-10-16/h4-12,18H,3,13-14H2,1-2H3,(H,22,24)/t18-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate?
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate has a molecular weight of 417.48 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8857117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).