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

C27H29ClN2O6 — CID 46196683

IUPAC2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid
SMILESCc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCCC2)c1
InChIInChI=1S/C27H29ClN2O6/c1-18-24(29-26(35-18)20-10-12-21(28)13-11-20)17-34-23-9-5-6-19(14-23)15-30(16-25(31)32)27(33)36-22-7-3-2-4-8-22/h5-6,9-14,22H,2-4,7-8,15-17H2,1H3,(H,31,32)
InChIKeyVJLLKKNPFAWXSC-UHFFFAOYSA-N
MW512.99 g/mol
LogP6.24
Rot. Bonds9

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

2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid (PubChem CID 46196683) has the molecular formula C27H29ClN2O6 and a molecular weight of 512.99 g/mol. Its IUPAC name is 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid
PubChem CID46196683
Molecular FormulaC27H29ClN2O6
Molecular Weight512.99 g/mol
Exact Mass512.17
IUPAC Name2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid
SMILESCc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCCC2)c1
InChIInChI=1S/C27H29ClN2O6/c1-18-24(29-26(35-18)20-10-12-21(28)13-11-20)17-34-23-9-5-6-19(14-23)15-30(16-25(31)32)27(33)36-22-7-3-2-4-8-22/h5-6,9-14,22H,2-4,7-8,15-17H2,1H3,(H,31,32)
InChIKeyVJLLKKNPFAWXSC-UHFFFAOYSA-N
XLogP6.24
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]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-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid (CID 46196683) is 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid is Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCCC2)c1.
What is the InChIKey of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid?
The InChIKey is VJLLKKNPFAWXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O6/c1-18-24(29-26(35-18)20-10-12-21(28)13-11-20)17-34-23-9-5-6-19(14-23)15-30(16-25(31)32)27(33)36-22-7-3-2-4-8-22/h5-6,9-14,22H,2-4,7-8,15-17H2,1H3,(H,31,32).
What are the key properties of 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid?
2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-cyclohexyloxycarbonylamino]acetic acid has a molecular weight of 512.99 g/mol, XLogP of 6.24, 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-cyclohexyloxycarbonylamino]acetic acid is sourced from PubChem (CID 46196683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).