[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate

C21H24FNO5S — CID 9456378

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCCC[C@H](NC(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H24FNO5S/c1-2-6-19(16-7-4-3-5-8-16)23-20(24)15-28-21(25)13-14-29(26,27)18-11-9-17(22)10-12-18/h3-5,7-12,19H,2,6,13-15H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyWRSTXXCTOWDZFU-IBGZPJMESA-N
MW421.49 g/mol
LogP3.19
Rot. Bonds10

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 9456378) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID9456378
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCCC[C@H](NC(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H24FNO5S/c1-2-6-19(16-7-4-3-5-8-16)23-20(24)15-28-21(25)13-14-29(26,27)18-11-9-17(22)10-12-18/h3-5,7-12,19H,2,6,13-15H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyWRSTXXCTOWDZFU-IBGZPJMESA-N
XLogP3.19
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate 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-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 9484446
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651210
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534655
[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2-chlorophenoxy)acetate
CID 55366701
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(2-chlorophenoxy)acetate
CID 7519105
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874156
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651148
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55509094
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
4-fluoro-N-(1-phenylbutyl)benzamide
CID 60657146
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 9456378) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate is CCC[C@H](NC(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is WRSTXXCTOWDZFU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-2-6-19(16-7-4-3-5-8-16)23-20(24)15-28-21(25)13-14-29(26,27)18-11-9-17(22)10-12-18/h3-5,7-12,19H,2,6,13-15H2,1H3,(H,23,24)/t19-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 421.49 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 9456378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).