methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate

C16H27N3O5S — CID 26397845

IUPACmethyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
SMILESCCCS(=O)(=O)c1ncc(CN(C)CC(=O)OC)n1C[C@@H]1CCCO1
InChIInChI=1S/C16H27N3O5S/c1-4-8-25(21,22)16-17-9-13(10-18(2)12-15(20)23-3)19(16)11-14-6-5-7-24-14/h9,14H,4-8,10-12H2,1-3H3/t14-/m0/s1
InChIKeyDAXGISRTCUJHJV-AWEZNQCLSA-N
MW373.48 g/mol
LogP0.85
Rot. Bonds9

About methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate

methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate (PubChem CID 26397845) has the molecular formula C16H27N3O5S and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
PubChem CID26397845
Molecular FormulaC16H27N3O5S
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Namemethyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
SMILESCCCS(=O)(=O)c1ncc(CN(C)CC(=O)OC)n1C[C@@H]1CCCO1
InChIInChI=1S/C16H27N3O5S/c1-4-8-25(21,22)16-17-9-13(10-18(2)12-15(20)23-3)19(16)11-14-6-5-7-24-14/h9,14H,4-8,10-12H2,1-3H3/t14-/m0/s1
InChIKeyDAXGISRTCUJHJV-AWEZNQCLSA-N
XLogP0.85
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate with MolForge

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Related Compounds

4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}morpholine
CID 45185543
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperazine
CID 45207185
4-methyl-1-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}piperidine
CID 45210739
(1-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)methanol
CID 45216013
4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 45220977
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine
CID 45239287
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine
CID 42513639
Sdccgsbi-0114908.P001
CID 45252952
((2S)-1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidinyl)methanol
CID 25274703
(2R*,6S*)-4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 28389206
1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-5-(1-pyrrolidinylmethyl)-1H-imidazole
CID 42094398
methyl 1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-L-prolinate
CID 42515267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate (CID 26397845) is methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate is CCCS(=O)(=O)c1ncc(CN(C)CC(=O)OC)n1C[C@@H]1CCCO1.
What is the InChIKey of methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate?
The InChIKey is DAXGISRTCUJHJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N3O5S/c1-4-8-25(21,22)16-17-9-13(10-18(2)12-15(20)23-3)19(16)11-14-6-5-7-24-14/h9,14H,4-8,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate?
methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate has a molecular weight of 373.48 g/mol, XLogP of 0.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[[3-[[(2S)-oxolan-2-yl]methyl]-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate is sourced from PubChem (CID 26397845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).