[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate

C20H23NO5S — CID 8857915

IUPAC[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N(C)[C@@H](C)c1ccccc1
InChIInChI=1S/C20H23NO5S/c1-4-27(24,25)18-13-9-8-12-17(18)20(23)26-14-19(22)21(3)15(2)16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1
InChIKeyKDHCZOORRHYUSG-HNNXBMFYSA-N
MW389.47 g/mol
LogP2.86
Rot. Bonds7

About [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate

[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate (PubChem CID 8857915) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
PubChem CID8857915
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N(C)[C@@H](C)c1ccccc1
InChIInChI=1S/C20H23NO5S/c1-4-27(24,25)18-13-9-8-12-17(18)20(23)26-14-19(22)21(3)15(2)16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1
InChIKeyKDHCZOORRHYUSG-HNNXBMFYSA-N
XLogP2.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374904
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066831
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702185
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509415
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 9457782
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 46811420
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 46810880
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
[2-(benzylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854954
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 2577910
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 43051091
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 42918412

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The IUPAC name of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate (CID 8857915) is [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N(C)[C@@H](C)c1ccccc1.
What is the InChIKey of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The InChIKey is KDHCZOORRHYUSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-4-27(24,25)18-13-9-8-12-17(18)20(23)26-14-19(22)21(3)15(2)16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1.
What are the key properties of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate has a molecular weight of 389.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8857915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).