methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate

C18H18FNO3S — CID 11198824

IUPACmethyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NC(=O)CSc1ccccc1
InChIInChI=1S/C18H18FNO3S/c1-23-18(22)16(11-13-7-9-14(19)10-8-13)20-17(21)12-24-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,20,21)
InChIKeyUSXHLHGCLUTNGG-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.82
Rot. Bonds7

About methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate

methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate (PubChem CID 11198824) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
PubChem CID11198824
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Namemethyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NC(=O)CSc1ccccc1
InChIInChI=1S/C18H18FNO3S/c1-23-18(22)16(11-13-7-9-14(19)10-8-13)20-17(21)12-24-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,20,21)
InChIKeyUSXHLHGCLUTNGG-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate (CID 11198824) is methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate is COC(=O)C(Cc1ccc(F)cc1)NC(=O)CSc1ccccc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate?
The InChIKey is USXHLHGCLUTNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-23-18(22)16(11-13-7-9-14(19)10-8-13)20-17(21)12-24-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,20,21).
What are the key properties of methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate?
methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate has a molecular weight of 347.41 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate is sourced from PubChem (CID 11198824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).