2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid

C26H33N3O8S2 — CID 69397990

IUPAC2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid
SMILESCc1ccc(-c2nc(COc3cccc(CN(C(C(=O)O)C(C)S(C)(=O)=O)S(=O)(=O)N(C)C)c3)c(C)o2)cc1
InChIInChI=1S/C26H33N3O8S2/c1-17-10-12-21(13-11-17)25-27-23(18(2)37-25)16-36-22-9-7-8-20(14-22)15-29(39(34,35)28(4)5)24(26(30)31)19(3)38(6,32)33/h7-14,19,24H,15-16H2,1-6H3,(H,30,31)
InChIKeyBRNZPVFXPIJQSE-UHFFFAOYSA-N
MW579.70 g/mol
LogP3.03
Rot. Bonds12

About 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid

2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid (PubChem CID 69397990) has the molecular formula C26H33N3O8S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid
PubChem CID69397990
Molecular FormulaC26H33N3O8S2
Molecular Weight579.70 g/mol
Exact Mass579.17
IUPAC Name2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid
SMILESCc1ccc(-c2nc(COc3cccc(CN(C(C(=O)O)C(C)S(C)(=O)=O)S(=O)(=O)N(C)C)c3)c(C)o2)cc1
InChIInChI=1S/C26H33N3O8S2/c1-17-10-12-21(13-11-17)25-27-23(18(2)37-25)16-36-22-9-7-8-20(14-22)15-29(39(34,35)28(4)5)24(26(30)31)19(3)38(6,32)33/h7-14,19,24H,15-16H2,1-6H3,(H,30,31)
InChIKeyBRNZPVFXPIJQSE-UHFFFAOYSA-N
XLogP3.03
TPSA147.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic 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

2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(methylsulfamoyl)amino]acetic acid
CID 91438051
methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate
CID 69362281
ethyl 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetate
CID 69361123
2-[(4-methylphenoxy)carbonyl-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 22087654
methyl 2-[1-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-[methyl(propan-2-yl)sulfamoyl]amino]acetate
CID 69445847
2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid
CID 69360965
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid
CID 69377600
[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methanol
CID 11140977
4-[5-methyl-4-[(3-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzoic acid
CID 53213294
3-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172963
2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11599579
2-[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid?
The IUPAC name of 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid (CID 69397990) is 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid is Cc1ccc(-c2nc(COc3cccc(CN(C(C(=O)O)C(C)S(C)(=O)=O)S(=O)(=O)N(C)C)c3)c(C)o2)cc1.
What is the InChIKey of 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid?
The InChIKey is BRNZPVFXPIJQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O8S2/c1-17-10-12-21(13-11-17)25-27-23(18(2)37-25)16-36-22-9-7-8-20(14-22)15-29(39(34,35)28(4)5)24(26(30)31)19(3)38(6,32)33/h7-14,19,24H,15-16H2,1-6H3,(H,30,31).
What are the key properties of 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid?
2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid has a molecular weight of 579.70 g/mol, XLogP of 3.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid is sourced from PubChem (CID 69397990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).