2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid

C31H32N2O6 — CID 22087545

IUPAC2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid
SMILESCCCc1cccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)c1
InChIInChI=1S/C31H32N2O6/c1-3-9-23-10-7-15-27(18-23)39-31(36)33(21-29(34)35)20-24-11-8-14-26(19-24)37-17-16-28-22(2)38-30(32-28)25-12-5-4-6-13-25/h4-8,10-15,18-19H,3,9,16-17,20-21H2,1-2H3,(H,34,35)
InChIKeyCLGWHUBLBPGVIC-UHFFFAOYSA-N
MW528.61 g/mol
LogP6.31
Rot. Bonds12

About 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid

2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid (PubChem CID 22087545) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid
PubChem CID22087545
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Name2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid
SMILESCCCc1cccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)c1
InChIInChI=1S/C31H32N2O6/c1-3-9-23-10-7-15-27(18-23)39-31(36)33(21-29(34)35)20-24-11-8-14-26(19-24)37-17-16-28-22(2)38-30(32-28)25-12-5-4-6-13-25/h4-8,10-15,18-19H,3,9,16-17,20-21H2,1-2H3,(H,34,35)
InChIKeyCLGWHUBLBPGVIC-UHFFFAOYSA-N
XLogP6.31
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid with MolForge

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Related Compounds

2-[(3,4-dimethylphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 22087558
2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole
CID 159797295
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 22087645
2-[benzyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 16739272
2-[(4-methylphenoxy)carbonyl-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 22087654
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid
CID 22087544
2-[[3-(difluoromethoxy)phenoxy]carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 161035524
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 22087629
2-[(3-cyclopropyloxyphenoxy)carbonyl-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 20604918
2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid
CID 22087620
(3-cyclopropyloxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamic acid
CID 23577831

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid?
The IUPAC name of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid (CID 22087545) is 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid?
The canonical SMILES for 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid is CCCc1cccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)c1.
What is the InChIKey of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid?
The InChIKey is CLGWHUBLBPGVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-3-9-23-10-7-15-27(18-23)39-31(36)33(21-29(34)35)20-24-11-8-14-26(19-24)37-17-16-28-22(2)38-30(32-28)25-12-5-4-6-13-25/h4-8,10-15,18-19H,3,9,16-17,20-21H2,1-2H3,(H,34,35).
What are the key properties of 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid?
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid has a molecular weight of 528.61 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid is sourced from PubChem (CID 22087545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).