[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C21H25FN2O5S — CID 55324470

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(NC(=O)COC(=O)C(NS(=O)(=O)c1ccccc1F)C(C)C)c1ccccc1
InChIInChI=1S/C21H25FN2O5S/c1-14(2)20(24-30(27,28)18-12-8-7-11-17(18)22)21(26)29-13-19(25)23-15(3)16-9-5-4-6-10-16/h4-12,14-15,20,24H,13H2,1-3H3,(H,23,25)
InChIKeyDVLPYXBYVMDXRP-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.55
Rot. Bonds9

About [2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55324470) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55324470
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(NC(=O)COC(=O)C(NS(=O)(=O)c1ccccc1F)C(C)C)c1ccccc1
InChIInChI=1S/C21H25FN2O5S/c1-14(2)20(24-30(27,28)18-12-8-7-11-17(18)22)21(26)29-13-19(25)23-15(3)16-9-5-4-6-10-16/h4-12,14-15,20,24H,13H2,1-3H3,(H,23,25)
InChIKeyDVLPYXBYVMDXRP-UHFFFAOYSA-N
XLogP2.55
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324414
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324744
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55927425
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(1-phenylethyl)propanamide
CID 24539850
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849451
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 2404794
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55936612
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 26535267
methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 55928747
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(1-pyridin-3-ylethyl)butanamide
CID 18168761

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 55324470) is [2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(NC(=O)COC(=O)C(NS(=O)(=O)c1ccccc1F)C(C)C)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is DVLPYXBYVMDXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-14(2)20(24-30(27,28)18-12-8-7-11-17(18)22)21(26)29-13-19(25)23-15(3)16-9-5-4-6-10-16/h4-12,14-15,20,24H,13H2,1-3H3,(H,23,25).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 436.51 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55324470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).