[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate

C17H25N3O6S — CID 4687481

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
SMILESCCCNC(=O)NC(=O)COC(=O)C(NS(=O)(=O)c1ccccc1)C(C)C
InChIInChI=1S/C17H25N3O6S/c1-4-10-18-17(23)19-14(21)11-26-16(22)15(12(2)3)20-27(24,25)13-8-6-5-7-9-13/h5-9,12,15,20H,4,10-11H2,1-3H3,(H2,18,19,21,23)
InChIKeyCCTFXIWFZOOAQZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP0.77
Rot. Bonds9

About [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate

[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 4687481) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID4687481
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
SMILESCCCNC(=O)NC(=O)COC(=O)C(NS(=O)(=O)c1ccccc1)C(C)C
InChIInChI=1S/C17H25N3O6S/c1-4-10-18-17(23)19-14(21)11-26-16(22)15(12(2)3)20-27(24,25)13-8-6-5-7-9-13/h5-9,12,15,20H,4,10-11H2,1-3H3,(H2,18,19,21,23)
InChIKeyCCTFXIWFZOOAQZ-UHFFFAOYSA-N
XLogP0.77
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324138
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617061
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197
[2-(2-ethoxyanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606423
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24523959
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606354
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606177
[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606546
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3899296
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2415202

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate (CID 4687481) is [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate is CCCNC(=O)NC(=O)COC(=O)C(NS(=O)(=O)c1ccccc1)C(C)C.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is CCTFXIWFZOOAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-4-10-18-17(23)19-14(21)11-26-16(22)15(12(2)3)20-27(24,25)13-8-6-5-7-9-13/h5-9,12,15,20H,4,10-11H2,1-3H3,(H2,18,19,21,23).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 399.47 g/mol, XLogP of 0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 4687481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).