[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

C21H22FNO5S — CID 3483169

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO5S/c1-27-19-6-4-3-5-16(19)20(25)23-17(11-12-29-2)21(26)28-13-18(24)14-7-9-15(22)10-8-14/h3-10,17H,11-13H2,1-2H3,(H,23,25)
InChIKeyLTDZGXDBZYOQGV-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.11
Rot. Bonds10

About [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 3483169) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID3483169
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO5S/c1-27-19-6-4-3-5-16(19)20(25)23-17(11-12-29-2)21(26)28-13-18(24)14-7-9-15(22)10-8-14/h3-10,17H,11-13H2,1-2H3,(H,23,25)
InChIKeyLTDZGXDBZYOQGV-UHFFFAOYSA-N
XLogP3.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (CID 3483169) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is COc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is LTDZGXDBZYOQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-27-19-6-4-3-5-16(19)20(25)23-17(11-12-29-2)21(26)28-13-18(24)14-7-9-15(22)10-8-14/h3-10,17H,11-13H2,1-2H3,(H,23,25).
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 419.47 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3483169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).