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

C30H31N3O6S — CID 69377600

IUPAC2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid
SMILESCc1ccc(-c2nc(COc3cccc(CN(CC(=O)O)S(=O)(=O)C4CCc5ccccc5N4)c3)c(C)o2)cc1
InChIInChI=1S/C30H31N3O6S/c1-20-10-12-24(13-11-20)30-32-27(21(2)39-30)19-38-25-8-5-6-22(16-25)17-33(18-29(34)35)40(36,37)28-15-14-23-7-3-4-9-26(23)31-28/h3-13,16,28,31H,14-15,17-19H2,1-2H3,(H,34,35)
InChIKeyNYEKJTCKXPDVAT-UHFFFAOYSA-N
MW561.66 g/mol
LogP5.14
Rot. Bonds10

About 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

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 (PubChem CID 69377600) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid
PubChem CID69377600
Molecular FormulaC30H31N3O6S
Molecular Weight561.66 g/mol
Exact Mass561.19
IUPAC Name2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid
SMILESCc1ccc(-c2nc(COc3cccc(CN(CC(=O)O)S(=O)(=O)C4CCc5ccccc5N4)c3)c(C)o2)cc1
InChIInChI=1S/C30H31N3O6S/c1-20-10-12-24(13-11-20)30-32-27(21(2)39-30)19-38-25-8-5-6-22(16-25)17-33(18-29(34)35)40(36,37)28-15-14-23-7-3-4-9-26(23)31-28/h3-13,16,28,31H,14-15,17-19H2,1-2H3,(H,34,35)
InChIKeyNYEKJTCKXPDVAT-UHFFFAOYSA-N
XLogP5.14
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(methylsulfamoyl)amino]acetic acid
CID 91438051
2-[(4-methylphenoxy)carbonyl-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 22087654
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-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
CID 22087557
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-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(cyclopropylmethoxycarbonyl)amino]acetic acid
CID 46196686
2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 59003718
[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methanol
CID 11140977
3-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172963
2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid
CID 69397990
2-[benzyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 16739272

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc(COc3cccc(CN(CC(=O)O)S(=O)(=O)C4CCc5ccccc5N4)c3)c(C)o2)cc1.
What is the InChIKey of 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?
The InChIKey is NYEKJTCKXPDVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-20-10-12-24(13-11-20)30-32-27(21(2)39-30)19-38-25-8-5-6-22(16-25)17-33(18-29(34)35)40(36,37)28-15-14-23-7-3-4-9-26(23)31-28/h3-13,16,28,31H,14-15,17-19H2,1-2H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 561.66 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69377600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).