[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate

C18H27NO5S — CID 8984006

IUPAC[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCC(C)N(C(=O)[C@@H](C)OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(C)C
InChIInChI=1S/C18H27NO5S/c1-12(2)19(13(3)4)17(20)14(5)24-18(21)16-9-7-15(8-10-16)11-25(6,22)23/h7-10,12-14H,11H2,1-6H3/t14-/m1/s1
InChIKeySJRRZIHFHIZFGD-CQSZACIVSA-N
MW369.48 g/mol
LogP2.42
Rot. Bonds7

About [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 8984006) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID8984006
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCC(C)N(C(=O)[C@@H](C)OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(C)C
InChIInChI=1S/C18H27NO5S/c1-12(2)19(13(3)4)17(20)14(5)24-18(21)16-9-7-15(8-10-16)11-25(6,22)23/h7-10,12-14H,11H2,1-6H3/t14-/m1/s1
InChIKeySJRRZIHFHIZFGD-CQSZACIVSA-N
XLogP2.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752998
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753001
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753000
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996979
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996980
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 18091239
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753033
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753083
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753052
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753100
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (CID 8984006) is [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate is CC(C)N(C(=O)[C@@H](C)OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(C)C.
What is the InChIKey of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is SJRRZIHFHIZFGD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-12(2)19(13(3)4)17(20)14(5)24-18(21)16-9-7-15(8-10-16)11-25(6,22)23/h7-10,12-14H,11H2,1-6H3/t14-/m1/s1.
What are the key properties of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 369.48 g/mol, XLogP of 2.42, 7 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] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8984006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).