3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid

C28H32FNO5S — CID 12002185

IUPAC3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCCS(=O)(=O)CCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C28H32FNO5S/c1-4-36(33,34)13-12-35-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-30-24-10-8-22(26(29)17-24)9-11-27(31)32/h5-8,10,14-17,30H,4,9,11-13,18H2,1-3H3,(H,31,32)
InChIKeySKWXNIRDMNJQTJ-UHFFFAOYSA-N
MW513.63 g/mol
LogP5.55
Rot. Bonds12

About 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid

3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 12002185) has the molecular formula C28H32FNO5S and a molecular weight of 513.63 g/mol. Its IUPAC name is 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID12002185
Molecular FormulaC28H32FNO5S
Molecular Weight513.63 g/mol
Exact Mass513.20
IUPAC Name3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCCS(=O)(=O)CCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C28H32FNO5S/c1-4-36(33,34)13-12-35-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-30-24-10-8-22(26(29)17-24)9-11-27(31)32/h5-8,10,14-17,30H,4,9,11-13,18H2,1-3H3,(H,31,32)
InChIKeySKWXNIRDMNJQTJ-UHFFFAOYSA-N
XLogP5.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid with MolForge

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Related Compounds

CID 60195125
CID 60195125
3-(2-fluoro-4-(((4'-((4-hydroxy-1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)-2',6'-dimethylbiphenyl-3-yl)methyl)amino)phenyl)propanoic acid
CID 12002201
3-[4-[[3-[4-(1,1-Dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002202
3-[4-({[4'-(2-Ethoxyethoxy)-2',6'-dimethylbiphenyl-3-yl]methyl}amino)-2-fluorophenyl]propanoic acid hydrochloride
CID 57413376
2-[4-[[3-[2,6-Dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 146763588
3-{4-[({4'-[3-(Methanesulfonyl)propoxy]-2'-methyl[1,1'-biphenyl]-3-yl}methyl)amino]phenyl}propanoic acid
CID 60195036
3-[4-[[3-[2,6-Dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenyl]propanoic acid
CID 60195037
2-[2-Fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
CID 155550483
3-[4-[[3-[4-(4,4-Dimethylpentoxy)-2-fluorophenyl]phenyl]methylamino]phenyl]propanoic acid
CID 177654570
3-[4-[[3-[2-Methyl-4-(4-morpholin-4-ylbutoxy)phenyl]phenyl]methylamino]phenyl]propanoic acid
CID 177654615
3-[4-[[3-[2-Fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methylamino]phenyl]propanoic acid
CID 177656143
3-[4-[[3-[4-(4,4-Dimethylpentoxy)-2-methylphenyl]phenyl]methylamino]phenyl]propanoic acid
CID 177657405

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (CID 12002185) is 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is CCS(=O)(=O)CCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1.
What is the InChIKey of 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is SKWXNIRDMNJQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO5S/c1-4-36(33,34)13-12-35-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-30-24-10-8-22(26(29)17-24)9-11-27(31)32/h5-8,10,14-17,30H,4,9,11-13,18H2,1-3H3,(H,31,32).
What are the key properties of 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 513.63 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 12002185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).