[2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C18H21FN2O6S — CID 2404794

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C18H21FN2O6S/c1-12(2)17(21-28(24,25)15-8-4-3-7-14(15)19)18(23)27-11-16(22)20-10-13-6-5-9-26-13/h3-9,12,17,21H,10-11H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyZDNJNRXCLODTHG-QGZVFWFLSA-N
MW412.44 g/mol
LogP1.58
Rot. Bonds9

About [2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 2404794) has the molecular formula C18H21FN2O6S and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID2404794
Molecular FormulaC18H21FN2O6S
Molecular Weight412.44 g/mol
Exact Mass412.11
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C18H21FN2O6S/c1-12(2)17(21-28(24,25)15-8-4-3-7-14(15)19)18(23)27-11-16(22)20-10-13-6-5-9-26-13/h3-9,12,17,21H,10-11H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyZDNJNRXCLODTHG-QGZVFWFLSA-N
XLogP1.58
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-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-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3899296
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324744
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617199
2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 24643173
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2084919
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55927425
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606177
methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55936612
2-[(2-fluorophenyl)sulfonylamino]-N-[1-(furan-2-yl)ethyl]-3-methylbutanamide
CID 73419570
methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 55928747
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 2404794) is [2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is ZDNJNRXCLODTHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21FN2O6S/c1-12(2)17(21-28(24,25)15-8-4-3-7-14(15)19)18(23)27-11-16(22)20-10-13-6-5-9-26-13/h3-9,12,17,21H,10-11H2,1-2H3,(H,20,22)/t17-/m1/s1.
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 412.44 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 2404794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).