3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid

C29H32FNO5S — CID 12002202

IUPAC3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C29H32FNO5S/c1-19-14-26(36-25-10-12-37(34,35)13-11-25)15-20(2)29(19)23-5-3-4-21(16-23)18-31-24-8-6-22(27(30)17-24)7-9-28(32)33/h3-6,8,14-17,25,31H,7,9-13,18H2,1-2H3,(H,32,33)
InChIKeyJPWZYPXRWUGUJZ-UHFFFAOYSA-N
MW525.64 g/mol
LogP5.69
Rot. Bonds9

About 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid

3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 12002202) has the molecular formula C29H32FNO5S and a molecular weight of 525.64 g/mol. Its IUPAC name is 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID12002202
Molecular FormulaC29H32FNO5S
Molecular Weight525.64 g/mol
Exact Mass525.20
IUPAC Name3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C29H32FNO5S/c1-19-14-26(36-25-10-12-37(34,35)13-11-25)15-20(2)29(19)23-5-3-4-21(16-23)18-31-24-8-6-22(27(30)17-24)7-9-28(32)33/h3-6,8,14-17,25,31H,7,9-13,18H2,1-2H3,(H,32,33)
InChIKeyJPWZYPXRWUGUJZ-UHFFFAOYSA-N
XLogP5.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

CID 60195125
CID 60195125
3-[4-[[3-[4-(2-Ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002185
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-({[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-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (CID 12002202) is 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1.
What is the InChIKey of 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is JPWZYPXRWUGUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO5S/c1-19-14-26(36-25-10-12-37(34,35)13-11-25)15-20(2)29(19)23-5-3-4-21(16-23)18-31-24-8-6-22(27(30)17-24)7-9-28(32)33/h3-6,8,14-17,25,31H,7,9-13,18H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 525.64 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 12002202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).