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

C18H18FNO3S — CID 11152209

IUPACmethyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
SMILESCOC(=O)C(Cc1cccc(F)c1)NC(=O)CSc1ccccc1
InChIInChI=1S/C18H18FNO3S/c1-23-18(22)16(11-13-6-5-7-14(19)10-13)20-17(21)12-24-15-8-3-2-4-9-15/h2-10,16H,11-12H2,1H3,(H,20,21)
InChIKeyXDTOQOLDNPGQTQ-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.82
Rot. Bonds7

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

methyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate (PubChem CID 11152209) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
PubChem CID11152209
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Namemethyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
SMILESCOC(=O)C(Cc1cccc(F)c1)NC(=O)CSc1ccccc1
InChIInChI=1S/C18H18FNO3S/c1-23-18(22)16(11-13-6-5-7-14(19)10-13)20-17(21)12-24-15-8-3-2-4-9-15/h2-10,16H,11-12H2,1H3,(H,20,21)
InChIKeyXDTOQOLDNPGQTQ-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

Analyze methyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate?
The IUPAC name of methyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate (CID 11152209) is methyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate?
The canonical SMILES for methyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate is COC(=O)C(Cc1cccc(F)c1)NC(=O)CSc1ccccc1.
What is the InChIKey of methyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate?
The InChIKey is XDTOQOLDNPGQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-23-18(22)16(11-13-6-5-7-14(19)10-13)20-17(21)12-24-15-8-3-2-4-9-15/h2-10,16H,11-12H2,1H3,(H,20,21).
What are the key properties of methyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate?
methyl 3-(3-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-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate is sourced from PubChem (CID 11152209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).