[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate

C22H28F2N2O4 — CID 24633881

IUPAC[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)CCc1ncc(-c2c(F)cccc2F)o1
InChIInChI=1S/C22H28F2N2O4/c1-14(2)6-4-7-15(3)26-19(27)13-29-21(28)11-10-20-25-12-18(30-20)22-16(23)8-5-9-17(22)24/h5,8-9,12,14-15H,4,6-7,10-11,13H2,1-3H3,(H,26,27)
InChIKeyIKZVMCNUXAGTSA-UHFFFAOYSA-N
MW422.47 g/mol
LogP4.43
Rot. Bonds11

About [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 24633881) has the molecular formula C22H28F2N2O4 and a molecular weight of 422.47 g/mol. Its IUPAC name is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID24633881
Molecular FormulaC22H28F2N2O4
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)CCc1ncc(-c2c(F)cccc2F)o1
InChIInChI=1S/C22H28F2N2O4/c1-14(2)6-4-7-15(3)26-19(27)13-29-21(28)11-10-20-25-12-18(30-20)22-16(23)8-5-9-17(22)24/h5,8-9,12,14-15H,4,6-7,10-11,13H2,1-3H3,(H,26,27)
InChIKeyIKZVMCNUXAGTSA-UHFFFAOYSA-N
XLogP4.43
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate 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-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 24633881) is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate is CC(C)CCCC(C)NC(=O)COC(=O)CCc1ncc(-c2c(F)cccc2F)o1.
What is the InChIKey of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is IKZVMCNUXAGTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N2O4/c1-14(2)6-4-7-15(3)26-19(27)13-29-21(28)11-10-20-25-12-18(30-20)22-16(23)8-5-9-17(22)24/h5,8-9,12,14-15H,4,6-7,10-11,13H2,1-3H3,(H,26,27).
What are the key properties of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 422.47 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 24633881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).