methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate

C14H19FN2O5S2 — CID 5194708

IUPACmethyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O5S2/c1-22-14(19)12(7-8-23-2)17-13(18)9-16-24(20,21)11-5-3-10(15)4-6-11/h3-6,12,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyUXTIOQYFBROIQT-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.51
Rot. Bonds9

About methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 5194708) has the molecular formula C14H19FN2O5S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID5194708
Molecular FormulaC14H19FN2O5S2
Molecular Weight378.45 g/mol
Exact Mass378.07
IUPAC Namemethyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O5S2/c1-22-14(19)12(7-8-23-2)17-13(18)9-16-24(20,21)11-5-3-10(15)4-6-11/h3-6,12,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyUXTIOQYFBROIQT-UHFFFAOYSA-N
XLogP0.51
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate (CID 5194708) is methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is UXTIOQYFBROIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O5S2/c1-22-14(19)12(7-8-23-2)17-13(18)9-16-24(20,21)11-5-3-10(15)4-6-11/h3-6,12,16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 378.45 g/mol, XLogP of 0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 5194708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).