2-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid

C29H29N3O6S — CID 69374432

IUPAC2-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid
SMILESCc1oc(-c2ccccc2)nc1COc1cccc(CN(CC(=O)O)S(=O)(=O)C2CCc3ccccc3N2)c1
InChIInChI=1S/C29H29N3O6S/c1-20-26(31-29(38-20)23-10-3-2-4-11-23)19-37-24-12-7-8-21(16-24)17-32(18-28(33)34)39(35,36)27-15-14-22-9-5-6-13-25(22)30-27/h2-13,16,27,30H,14-15,17-19H2,1H3,(H,33,34)
InChIKeyQUHJMBMVTSYWHC-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.83
Rot. Bonds10

About 2-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid

2-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid (PubChem CID 69374432) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[[3-[(5-methyl-2-phenyl-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-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid
PubChem CID69374432
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Name2-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid
SMILESCc1oc(-c2ccccc2)nc1COc1cccc(CN(CC(=O)O)S(=O)(=O)C2CCc3ccccc3N2)c1
InChIInChI=1S/C29H29N3O6S/c1-20-26(31-29(38-20)23-10-3-2-4-11-23)19-37-24-12-7-8-21(16-24)17-32(18-28(33)34)39(35,36)27-15-14-22-9-5-6-13-25(22)30-27/h2-13,16,27,30H,14-15,17-19H2,1H3,(H,33,34)
InChIKeyQUHJMBMVTSYWHC-UHFFFAOYSA-N
XLogP4.83
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(methylsulfamoyl)amino]acetic acid
CID 91438051
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
CID 22087557
[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methanol
CID 11140977
2-[(4-methylphenoxy)carbonyl-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 22087654
2-[benzyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 16739272
2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(cyclopropylmethoxycarbonyl)amino]acetic acid
CID 46196686
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-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid
CID 22087544
ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride
CID 158222837
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-methyl-2-phenyl-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-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid (CID 69374432) is 2-[[3-[(5-methyl-2-phenyl-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-phenyl-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-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid is Cc1oc(-c2ccccc2)nc1COc1cccc(CN(CC(=O)O)S(=O)(=O)C2CCc3ccccc3N2)c1.
What is the InChIKey of 2-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid?
The InChIKey is QUHJMBMVTSYWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-20-26(31-29(38-20)23-10-3-2-4-11-23)19-37-24-12-7-8-21(16-24)17-32(18-28(33)34)39(35,36)27-15-14-22-9-5-6-13-25(22)30-27/h2-13,16,27,30H,14-15,17-19H2,1H3,(H,33,34).
What are the key properties of 2-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid?
2-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid has a molecular weight of 547.63 g/mol, XLogP of 4.83, 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-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl-(1,2,3,4-tetrahydroquinolin-2-ylsulfonyl)amino]acetic acid is sourced from PubChem (CID 69374432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).