[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate

C20H23NO4S — CID 11927590

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESCCC[C@H](NC(=O)COC(=O)c1ccccc1[S@](C)=O)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-3-9-17(15-10-5-4-6-11-15)21-19(22)14-25-20(23)16-12-7-8-13-18(16)26(2)24/h4-8,10-13,17H,3,9,14H2,1-2H3,(H,21,22)/t17-,26-/m0/s1
InChIKeyFLVBIBJNEKUDLK-QLXKLKPCSA-N
MW373.47 g/mol
LogP3.24
Rot. Bonds8

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11927590) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11927590
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESCCC[C@H](NC(=O)COC(=O)c1ccccc1[S@](C)=O)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-3-9-17(15-10-5-4-6-11-15)21-19(22)14-25-20(23)16-12-7-8-13-18(16)26(2)24/h4-8,10-13,17H,3,9,14H2,1-2H3,(H,21,22)/t17-,26-/m0/s1
InChIKeyFLVBIBJNEKUDLK-QLXKLKPCSA-N
XLogP3.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926664
[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfinylbenzoate
CID 17467396
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926734
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-methylfuran-3-carboxylate
CID 7664469
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 7519067
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate
CID 9388113
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
CID 7491086
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927306

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate (CID 11927590) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate is CCC[C@H](NC(=O)COC(=O)c1ccccc1[S@](C)=O)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is FLVBIBJNEKUDLK-QLXKLKPCSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-9-17(15-10-5-4-6-11-15)21-19(22)14-25-20(23)16-12-7-8-13-18(16)26(2)24/h4-8,10-13,17H,3,9,14H2,1-2H3,(H,21,22)/t17-,26-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 373.47 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).