[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate

C15H20FNO6S — CID 8944562

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO6S/c1-11(15(19)17-8-9-22-2)23-14(18)7-10-24(20,21)13-5-3-12(16)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyMMOUPUDYGWRGDZ-NSHDSACASA-N
MW361.39 g/mol
LogP0.68
Rot. Bonds9

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 8944562) has the molecular formula C15H20FNO6S and a molecular weight of 361.39 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID8944562
Molecular FormulaC15H20FNO6S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO6S/c1-11(15(19)17-8-9-22-2)23-14(18)7-10-24(20,21)13-5-3-12(16)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyMMOUPUDYGWRGDZ-NSHDSACASA-N
XLogP0.68
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 8944562) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate is COCCNC(=O)[C@H](C)OC(=O)CCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is MMOUPUDYGWRGDZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H20FNO6S/c1-11(15(19)17-8-9-22-2)23-14(18)7-10-24(20,21)13-5-3-12(16)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,17,19)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 361.39 g/mol, XLogP of 0.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 8944562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).