2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C35H37N3O5 — CID 23159283

IUPAC2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CN(Cc2nc(-c3ccccc3)oc2C)Cc2nc(-c3ccccc3)oc2C)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C35H37N3O5/c1-22-17-26(18-23(2)31(22)43-35(5,6)34(39)40)19-38(20-29-24(3)41-32(36-29)27-13-9-7-10-14-27)21-30-25(4)42-33(37-30)28-15-11-8-12-16-28/h7-18H,19-21H2,1-6H3,(H,39,40)
InChIKeyJGFSQCSMPISKQJ-UHFFFAOYSA-N
MW579.70 g/mol
LogP7.67
Rot. Bonds11

About 2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 23159283) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is 2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID23159283
Molecular FormulaC35H37N3O5
Molecular Weight579.70 g/mol
Exact Mass579.27
IUPAC Name2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CN(Cc2nc(-c3ccccc3)oc2C)Cc2nc(-c3ccccc3)oc2C)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C35H37N3O5/c1-22-17-26(18-23(2)31(22)43-35(5,6)34(39)40)19-38(20-29-24(3)41-32(36-29)27-13-9-7-10-14-27)21-30-25(4)42-33(37-30)28-15-11-8-12-16-28/h7-18H,19-21H2,1-6H3,(H,39,40)
InChIKeyJGFSQCSMPISKQJ-UHFFFAOYSA-N
XLogP7.67
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[2,6-dimethyl-4-[[[methyl-(methylideneamino)carbamoyl]oxymethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 143430445
ethyl 2-[2,6-dimethyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23159238
2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 71459487
ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 23159323
2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(5-phenyl-1,3-oxazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 23159286
ethyl 2-[2,6-dimethyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenoxy]-2-methylpropanoate
CID 58964667
ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 143430338
2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 23159227
2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 71450437
2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 58964725
ethyl 2-[4-[[[2-(3-fluoro-5-propylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 143430315
2-methyl-2-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-phenylphenoxy]propanoic acid
CID 12966849

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 23159283) is 2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(CN(Cc2nc(-c3ccccc3)oc2C)Cc2nc(-c3ccccc3)oc2C)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is JGFSQCSMPISKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-22-17-26(18-23(2)31(22)43-35(5,6)34(39)40)19-38(20-29-24(3)41-32(36-29)27-13-9-7-10-14-27)21-30-25(4)42-33(37-30)28-15-11-8-12-16-28/h7-18H,19-21H2,1-6H3,(H,39,40).
What are the key properties of 2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 579.70 g/mol, XLogP of 7.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 23159283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).