[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

C17H25NO5S — CID 8976766

IUPAC[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCC(C)N(C(=O)[C@@H](C)OC(=O)c1ccccc1S(C)(=O)=O)C(C)C
InChIInChI=1S/C17H25NO5S/c1-11(2)18(12(3)4)16(19)13(5)23-17(20)14-9-7-8-10-15(14)24(6,21)22/h7-13H,1-6H3/t13-/m1/s1
InChIKeyQEBNGRVFFINHAI-CYBMUJFWSA-N
MW355.46 g/mol
LogP2.28
Rot. Bonds6

About [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 8976766) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID8976766
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCC(C)N(C(=O)[C@@H](C)OC(=O)c1ccccc1S(C)(=O)=O)C(C)C
InChIInChI=1S/C17H25NO5S/c1-11(2)18(12(3)4)16(19)13(5)23-17(20)14-9-7-8-10-15(14)24(6,21)22/h7-13H,1-6H3/t13-/m1/s1
InChIKeyQEBNGRVFFINHAI-CYBMUJFWSA-N
XLogP2.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate
CID 39939300
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724844
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 46617983
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18122177
1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate
CID 18083137
fluoro 2-methylsulfonylbenzoate
CID 118224514
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080330
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-methylsulfonylbenzoate
CID 8976431
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976596

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (CID 8976766) is [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is CC(C)N(C(=O)[C@@H](C)OC(=O)c1ccccc1S(C)(=O)=O)C(C)C.
What is the InChIKey of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is QEBNGRVFFINHAI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-11(2)18(12(3)4)16(19)13(5)23-17(20)14-9-7-8-10-15(14)24(6,21)22/h7-13H,1-6H3/t13-/m1/s1.
What are the key properties of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 355.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 8976766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).