2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid

C22H22N2O6 — CID 46888968

IUPAC2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3cccc(C)c3)n2)c1
InChIInChI=1S/C22H22N2O6/c1-15-5-3-7-17(9-15)21-23-18(14-30-21)13-29-19-8-4-6-16(10-19)11-24(12-20(25)26)22(27)28-2/h3-10,14H,11-13H2,1-2H3,(H,25,26)
InChIKeyLJUHDJQDGZIULU-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.88
Rot. Bonds8

About 2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid

2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid (PubChem CID 46888968) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
PubChem CID46888968
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3cccc(C)c3)n2)c1
InChIInChI=1S/C22H22N2O6/c1-15-5-3-7-17(9-15)21-23-18(14-30-21)13-29-19-8-4-6-16(10-19)11-24(12-20(25)26)22(27)28-2/h3-10,14H,11-13H2,1-2H3,(H,25,26)
InChIKeyLJUHDJQDGZIULU-UHFFFAOYSA-N
XLogP3.88
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]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

Related Compounds

2-(3-fluorophenyl)-4-[[3-[(3-methylphenyl)methoxy]phenoxy]methyl]-1,3-oxazole
CID 141030068
2-[(4-methylphenoxy)carbonyl-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 22087654
[3-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methanamine
CID 106485084
2-(4-fluorophenyl)-4-[[3-[(3-methylphenyl)methoxy]phenoxy]methyl]-1,3-oxazole
CID 141030076
methyl 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoate
CID 34061652
methyl 2-[[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241347
4-[(3,4-dimethylphenoxy)methyl]-2-phenyl-1,3-oxazole
CID 112787327
methyl N-[4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]carbamate
CID 60522785
4-(chloromethyl)-2-(3-phenylmethoxyphenyl)-1,3-oxazole
CID 22009622
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid
CID 22087545
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-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 10345943

Frequently Asked Questions

What is the IUPAC name of 2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid (CID 46888968) is 2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid is COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3cccc(C)c3)n2)c1.
What is the InChIKey of 2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The InChIKey is LJUHDJQDGZIULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-15-5-3-7-17(9-15)21-23-18(14-30-21)13-29-19-8-4-6-16(10-19)11-24(12-20(25)26)22(27)28-2/h3-10,14H,11-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 410.43 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxycarbonyl-[[3-[[2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 46888968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).