[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

C15H20F2N2O6S — CID 8954623

IUPAC[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O6S/c1-10(15(21)18-7-8-24-2)25-14(20)5-6-19-26(22,23)11-3-4-12(16)13(17)9-11/h3-4,9-10,19H,5-8H2,1-2H3,(H,18,21)/t10-/m1/s1
InChIKeyVESLBADZIJMOFB-SNVBAGLBSA-N
MW394.40 g/mol
LogP0.33
Rot. Bonds10

About [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (PubChem CID 8954623) has the molecular formula C15H20F2N2O6S and a molecular weight of 394.40 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
PubChem CID8954623
Molecular FormulaC15H20F2N2O6S
Molecular Weight394.40 g/mol
Exact Mass394.10
IUPAC Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O6S/c1-10(15(21)18-7-8-24-2)25-14(20)5-6-19-26(22,23)11-3-4-12(16)13(17)9-11/h3-4,9-10,19H,5-8H2,1-2H3,(H,18,21)/t10-/m1/s1
InChIKeyVESLBADZIJMOFB-SNVBAGLBSA-N
XLogP0.33
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55423916
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55322337
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55367914
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 8949591
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55424240
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 8576950
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55424239
3-[(3,4-difluorophenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 24539448
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 98417387
N-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]acetamide
CID 26942986
3-[(3,4-difluorophenyl)sulfonylamino]-N-ethylpropanamide
CID 47101447
2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]-N-propylpropanamide
CID 46655347

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (CID 8954623) is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is COCCNC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The InChIKey is VESLBADZIJMOFB-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20F2N2O6S/c1-10(15(21)18-7-8-24-2)25-14(20)5-6-19-26(22,23)11-3-4-12(16)13(17)9-11/h3-4,9-10,19H,5-8H2,1-2H3,(H,18,21)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate has a molecular weight of 394.40 g/mol, XLogP of 0.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8954623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).