[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate

C21H27N3O3S — CID 8980707

IUPAC[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCc1cc(C)nc(SCc2ccccc2C(=O)O[C@H](C)C(=O)NC(C)(C)C)n1
InChIInChI=1S/C21H27N3O3S/c1-13-11-14(2)23-20(22-13)28-12-16-9-7-8-10-17(16)19(26)27-15(3)18(25)24-21(4,5)6/h7-11,15H,12H2,1-6H3,(H,24,25)/t15-/m1/s1
InChIKeyAAIJXLUSIQMPOR-OAHLLOKOSA-N
MW401.53 g/mol
LogP3.85
Rot. Bonds6

About [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate

[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 8980707) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID8980707
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCc1cc(C)nc(SCc2ccccc2C(=O)O[C@H](C)C(=O)NC(C)(C)C)n1
InChIInChI=1S/C21H27N3O3S/c1-13-11-14(2)23-20(22-13)28-12-16-9-7-8-10-17(16)19(26)27-15(3)18(25)24-21(4,5)6/h7-11,15H,12H2,1-6H3,(H,24,25)/t15-/m1/s1
InChIKeyAAIJXLUSIQMPOR-OAHLLOKOSA-N
XLogP3.85
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylsulfanyl)benzoate
CID 51886138
[2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805105
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,6-dimethylquinoline-4-carboxylate
CID 18091676
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805067
(1-amino-1-oxopropan-2-yl) 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 18080436
(2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805114
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8741093
(4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805089
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805117
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate
CID 26735238
[2-(tert-butylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362116
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 55310082

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate (CID 8980707) is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate is Cc1cc(C)nc(SCc2ccccc2C(=O)O[C@H](C)C(=O)NC(C)(C)C)n1.
What is the InChIKey of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is AAIJXLUSIQMPOR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-13-11-14(2)23-20(22-13)28-12-16-9-7-8-10-17(16)19(26)27-15(3)18(25)24-21(4,5)6/h7-11,15H,12H2,1-6H3,(H,24,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 401.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 8980707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).