[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate

C16H22ClFN2O5S — CID 7414297

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESCCC(CC)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H22ClFN2O5S/c1-3-11(4-2)20-15(21)10-25-16(22)7-8-19-26(23,24)12-5-6-14(18)13(17)9-12/h5-6,9,11,19H,3-4,7-8,10H2,1-2H3,(H,20,21)
InChIKeyNRESBUMCXCXCFX-UHFFFAOYSA-N
MW408.88 g/mol
LogP2.00
Rot. Bonds10

About [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 7414297) has the molecular formula C16H22ClFN2O5S and a molecular weight of 408.88 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
PubChem CID7414297
Molecular FormulaC16H22ClFN2O5S
Molecular Weight408.88 g/mol
Exact Mass408.09
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESCCC(CC)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H22ClFN2O5S/c1-3-11(4-2)20-15(21)10-25-16(22)7-8-19-26(23,24)12-5-6-14(18)13(17)9-12/h5-6,9,11,19H,3-4,7-8,10H2,1-2H3,(H,20,21)
InChIKeyNRESBUMCXCXCFX-UHFFFAOYSA-N
XLogP2.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (CID 7414297) is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is CCC(CC)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is NRESBUMCXCXCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O5S/c1-3-11(4-2)20-15(21)10-25-16(22)7-8-19-26(23,24)12-5-6-14(18)13(17)9-12/h5-6,9,11,19H,3-4,7-8,10H2,1-2H3,(H,20,21).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 408.88 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7414297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).