methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate

C19H21FN2O7S2 — CID 55936612

IUPACmethyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccccc1F)C(C)C
InChIInChI=1S/C19H21FN2O7S2/c1-11(2)16(22-31(26,27)14-7-5-4-6-12(14)20)18(24)29-10-15(23)21-13-8-9-30-17(13)19(25)28-3/h4-9,11,16,22H,10H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyLXQILOSPCYODMJ-INIZCTEOSA-N
MW472.52 g/mol
LogP2.16
Rot. Bonds9

About methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate (PubChem CID 55936612) has the molecular formula C19H21FN2O7S2 and a molecular weight of 472.52 g/mol. Its IUPAC name is methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
PubChem CID55936612
Molecular FormulaC19H21FN2O7S2
Molecular Weight472.52 g/mol
Exact Mass472.08
IUPAC Namemethyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccccc1F)C(C)C
InChIInChI=1S/C19H21FN2O7S2/c1-11(2)16(22-31(26,27)14-7-5-4-6-12(14)20)18(24)29-10-15(23)21-13-8-9-30-17(13)19(25)28-3/h4-9,11,16,22H,10H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyLXQILOSPCYODMJ-INIZCTEOSA-N
XLogP2.16
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 55928747
[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
[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324470
methyl 3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]thiophene-2-carboxylate
CID 43409814
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849406
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 2404794
[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849421
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2551031
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606415

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate (CID 55936612) is methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccccc1F)C(C)C.
What is the InChIKey of methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate?
The InChIKey is LXQILOSPCYODMJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21FN2O7S2/c1-11(2)16(22-31(26,27)14-7-5-4-6-12(14)20)18(24)29-10-15(23)21-13-8-9-30-17(13)19(25)28-3/h4-9,11,16,22H,10H2,1-3H3,(H,21,23)/t16-/m0/s1.
What are the key properties of methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55936612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).