2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid

C26H31BrN2O4 — CID 71450440

IUPAC2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1nc(-c2cccc(Br)c2)oc1C
InChIInChI=1S/C26H31BrN2O4/c1-5-6-14-29(16-19-10-12-22(13-11-19)33-26(3,4)25(30)31)17-23-18(2)32-24(28-23)20-8-7-9-21(27)15-20/h7-13,15H,5-6,14,16-17H2,1-4H3,(H,30,31)
InChIKeyOAOLPFIZBHMQTQ-UHFFFAOYSA-N
MW515.45 g/mol
LogP6.46
Rot. Bonds11

About 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 71450440) has the molecular formula C26H31BrN2O4 and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID71450440
Molecular FormulaC26H31BrN2O4
Molecular Weight515.45 g/mol
Exact Mass514.15
IUPAC Name2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1nc(-c2cccc(Br)c2)oc1C
InChIInChI=1S/C26H31BrN2O4/c1-5-6-14-29(16-19-10-12-22(13-11-19)33-26(3,4)25(30)31)17-23-18(2)32-24(28-23)20-8-7-9-21(27)15-20/h7-13,15H,5-6,14,16-17H2,1-4H3,(H,30,31)
InChIKeyOAOLPFIZBHMQTQ-UHFFFAOYSA-N
XLogP6.46
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid (CID 71450440) is 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid is CCCCN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1nc(-c2cccc(Br)c2)oc1C.
What is the InChIKey of 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is OAOLPFIZBHMQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O4/c1-5-6-14-29(16-19-10-12-22(13-11-19)33-26(3,4)25(30)31)17-23-18(2)32-24(28-23)20-8-7-9-21(27)15-20/h7-13,15H,5-6,14,16-17H2,1-4H3,(H,30,31).
What are the key properties of 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 515.45 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71450440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).