2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid

C25H25ClN2O6 — CID 46196685

IUPAC2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid
SMILESCc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCC2)c1
InChIInChI=1S/C25H25ClN2O6/c1-16-22(27-24(33-16)18-8-10-19(26)11-9-18)15-32-21-7-2-4-17(12-21)13-28(14-23(29)30)25(31)34-20-5-3-6-20/h2,4,7-12,20H,3,5-6,13-15H2,1H3,(H,29,30)
InChIKeyDBKTZXWSVJBIFZ-UHFFFAOYSA-N
MW484.94 g/mol
LogP5.46
Rot. Bonds9

About 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid

2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid (PubChem CID 46196685) has the molecular formula C25H25ClN2O6 and a molecular weight of 484.94 g/mol. Its IUPAC name is 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid
PubChem CID46196685
Molecular FormulaC25H25ClN2O6
Molecular Weight484.94 g/mol
Exact Mass484.14
IUPAC Name2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid
SMILESCc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCC2)c1
InChIInChI=1S/C25H25ClN2O6/c1-16-22(27-24(33-16)18-8-10-19(26)11-9-18)15-32-21-7-2-4-17(12-21)13-28(14-23(29)30)25(31)34-20-5-3-6-20/h2,4,7-12,20H,3,5-6,13-15H2,1H3,(H,29,30)
InChIKeyDBKTZXWSVJBIFZ-UHFFFAOYSA-N
XLogP5.46
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid (CID 46196685) is 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid is Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCC2)c1.
What is the InChIKey of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid?
The InChIKey is DBKTZXWSVJBIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6/c1-16-22(27-24(33-16)18-8-10-19(26)11-9-18)15-32-21-7-2-4-17(12-21)13-28(14-23(29)30)25(31)34-20-5-3-6-20/h2,4,7-12,20H,3,5-6,13-15H2,1H3,(H,29,30).
What are the key properties of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid?
2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid has a molecular weight of 484.94 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclobutyloxycarbonylamino]acetic acid is sourced from PubChem (CID 46196685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).