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

C28H31N3O5 — CID 23159286

IUPAC2-[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
SMILESCc1cnc(CN(Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)Cc2ncc(-c3ccccc3)o2)o1
InChIInChI=1S/C28H31N3O5/c1-18-11-21(12-19(2)26(18)36-28(4,5)27(32)33)15-31(16-24-29-13-20(3)34-24)17-25-30-14-23(35-25)22-9-7-6-8-10-22/h6-14H,15-17H2,1-5H3,(H,32,33)
InChIKeyXQZXNXJXLBIDFO-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.70
Rot. Bonds10

About 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

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 (PubChem CID 23159286) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID23159286
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name2-[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
SMILESCc1cnc(CN(Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)Cc2ncc(-c3ccccc3)o2)o1
InChIInChI=1S/C28H31N3O5/c1-18-11-21(12-19(2)26(18)36-28(4,5)27(32)33)15-31(16-24-29-13-20(3)34-24)17-25-30-14-23(35-25)22-9-7-6-8-10-22/h6-14H,15-17H2,1-5H3,(H,32,33)
InChIKeyXQZXNXJXLBIDFO-UHFFFAOYSA-N
XLogP5.70
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(CN(Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)Cc2ncc(-c3ccccc3)o2)o1.
What is the InChIKey of 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?
The InChIKey is XQZXNXJXLBIDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-18-11-21(12-19(2)26(18)36-28(4,5)27(32)33)15-31(16-24-29-13-20(3)34-24)17-25-30-14-23(35-25)22-9-7-6-8-10-22/h6-14H,15-17H2,1-5H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 489.57 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23159286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).