2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid

C26H31N3O6S — CID 69360965

IUPAC2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid
SMILESCc1ccc(-c2nc(COc3cccc(CCN(CC(=O)O)S(=O)(=O)N4CCCC4)c3)c(C)o2)cc1
InChIInChI=1S/C26H31N3O6S/c1-19-8-10-22(11-9-19)26-27-24(20(2)35-26)18-34-23-7-5-6-21(16-23)12-15-29(17-25(30)31)36(32,33)28-13-3-4-14-28/h5-11,16H,3-4,12-15,17-18H2,1-2H3,(H,30,31)
InChIKeyCVHBJQRKQVIGOU-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.81
Rot. Bonds11

About 2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid

2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid (PubChem CID 69360965) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid
PubChem CID69360965
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Name2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid
SMILESCc1ccc(-c2nc(COc3cccc(CCN(CC(=O)O)S(=O)(=O)N4CCCC4)c3)c(C)o2)cc1
InChIInChI=1S/C26H31N3O6S/c1-19-8-10-22(11-9-19)26-27-24(20(2)35-26)18-34-23-7-5-6-21(16-23)12-15-29(17-25(30)31)36(32,33)28-13-3-4-14-28/h5-11,16H,3-4,12-15,17-18H2,1-2H3,(H,30,31)
InChIKeyCVHBJQRKQVIGOU-UHFFFAOYSA-N
XLogP3.81
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
CID 69363364
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(methylsulfamoyl)amino]acetic acid
CID 91438051
methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
CID 69361242
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
2-[(4-methylphenoxy)carbonyl-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 22087654
methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylpiperazin-1-yl)sulfonylamino]acetate
CID 69362577
methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetate
CID 69362527
3-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172963
4-[5-methyl-4-[(3-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzoic acid
CID 53213294
2-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid
CID 69374432
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-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid
CID 69397990

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid?
The IUPAC name of 2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid (CID 69360965) is 2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid?
The canonical SMILES for 2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid is Cc1ccc(-c2nc(COc3cccc(CCN(CC(=O)O)S(=O)(=O)N4CCCC4)c3)c(C)o2)cc1.
What is the InChIKey of 2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid?
The InChIKey is CVHBJQRKQVIGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-19-8-10-22(11-9-19)26-27-24(20(2)35-26)18-34-23-7-5-6-21(16-23)12-15-29(17-25(30)31)36(32,33)28-13-3-4-14-28/h5-11,16H,3-4,12-15,17-18H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid?
2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid has a molecular weight of 513.62 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid is sourced from PubChem (CID 69360965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).