2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid

C25H28N2O6 — CID 44571466

IUPAC2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid
SMILESCOc1ccc(OC(=O)N(CCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1
InChIInChI=1S/C25H28N2O6/c1-17-7-9-19(10-8-17)24-26-22(18(2)32-24)6-4-5-15-27(16-23(28)29)25(30)33-21-13-11-20(31-3)12-14-21/h7-14H,4-6,15-16H2,1-3H3,(H,28,29)
InChIKeyDVLJBLURDLJJDP-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.88
Rot. Bonds10

About 2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid

2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid (PubChem CID 44571466) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid
PubChem CID44571466
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid
SMILESCOc1ccc(OC(=O)N(CCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1
InChIInChI=1S/C25H28N2O6/c1-17-7-9-19(10-8-17)24-26-22(18(2)32-24)6-4-5-15-27(16-23(28)29)25(30)33-21-13-11-20(31-3)12-14-21/h7-14H,4-6,15-16H2,1-3H3,(H,28,29)
InChIKeyDVLJBLURDLJJDP-UHFFFAOYSA-N
XLogP4.88
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid?
The IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid (CID 44571466) is 2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid?
The canonical SMILES for 2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid is COc1ccc(OC(=O)N(CCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid?
The InChIKey is DVLJBLURDLJJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-17-7-9-19(10-8-17)24-26-22(18(2)32-24)6-4-5-15-27(16-23(28)29)25(30)33-21-13-11-20(31-3)12-14-21/h7-14H,4-6,15-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid?
2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid has a molecular weight of 452.51 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenoxy)carbonyl-[4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl]amino]acetic acid is sourced from PubChem (CID 44571466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).