3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid

C24H25NO5S — CID 18376114

IUPAC3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid
SMILESCS(=O)(=O)N(Cc1ccc(Oc2ccccc2)cc1)Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C24H25NO5S/c1-31(28,29)25(18-21-7-5-6-19(16-21)12-15-24(26)27)17-20-10-13-23(14-11-20)30-22-8-3-2-4-9-22/h2-11,13-14,16H,12,15,17-18H2,1H3,(H,26,27)
InChIKeyLNPJNBHOPJOWJM-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.46
Rot. Bonds10

About 3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid

3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid (PubChem CID 18376114) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid
PubChem CID18376114
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid
SMILESCS(=O)(=O)N(Cc1ccc(Oc2ccccc2)cc1)Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C24H25NO5S/c1-31(28,29)25(18-21-7-5-6-19(16-21)12-15-24(26)27)17-20-10-13-23(14-11-20)30-22-8-3-2-4-9-22/h2-11,13-14,16H,12,15,17-18H2,1H3,(H,26,27)
InChIKeyLNPJNBHOPJOWJM-UHFFFAOYSA-N
XLogP4.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]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

N-benzyl-N-[(4-phenoxyphenyl)methyl]methanesulfonamide
CID 57267401
2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid
CID 24761777
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050
3-[4-[(4-phenoxyphenyl)methyl]phenyl]propanoic acid
CID 11659982
2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380857
methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate
CID 57018824
4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid
CID 51346028
3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
CID 23856943
2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 58853682
3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid
CID 20738033
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
2-oxo-4-(3-phenoxyphenyl)butanoic acid
CID 82185753

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid (CID 18376114) is 3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid is CS(=O)(=O)N(Cc1ccc(Oc2ccccc2)cc1)Cc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is LNPJNBHOPJOWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-31(28,29)25(18-21-7-5-6-19(16-21)12-15-24(26)27)17-20-10-13-23(14-11-20)30-22-8-3-2-4-9-22/h2-11,13-14,16H,12,15,17-18H2,1H3,(H,26,27).
What are the key properties of 3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid?
3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 439.53 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 18376114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).