2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one

C19H29NO6S — CID 58042672

IUPAC2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one
SMILESCCC(=O)C(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1
InChIInChI=1S/C19H29NO6S/c1-6-16(21)18(2,3)15-11-13(26-20-15)12-17(22)19(4,5)27(23,24)14-7-9-25-10-8-14/h11,14H,6-10,12H2,1-5H3
InChIKeyBMGKTIVOUWSGGU-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.42
Rot. Bonds8

About 2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one

2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one (PubChem CID 58042672) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one.

Molecular Properties

Compound Name2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one
PubChem CID58042672
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Name2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one
SMILESCCC(=O)C(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1
InChIInChI=1S/C19H29NO6S/c1-6-16(21)18(2,3)15-11-13(26-20-15)12-17(22)19(4,5)27(23,24)14-7-9-25-10-8-14/h11,14H,6-10,12H2,1-5H3
InChIKeyBMGKTIVOUWSGGU-UHFFFAOYSA-N
XLogP2.42
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one?
The IUPAC name of 2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one (CID 58042672) is 2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one.
What is the SMILES notation for 2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one?
The canonical SMILES for 2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one is CCC(=O)C(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1.
What is the InChIKey of 2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one?
The InChIKey is BMGKTIVOUWSGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-6-16(21)18(2,3)15-11-13(26-20-15)12-17(22)19(4,5)27(23,24)14-7-9-25-10-8-14/h11,14H,6-10,12H2,1-5H3.
What are the key properties of 2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one?
2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one has a molecular weight of 399.51 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[3-methyl-3-(oxan-4-ylsulfonyl)-2-oxobutyl]-1,2-oxazol-3-yl]pentan-3-one is sourced from PubChem (CID 58042672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).