methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate

C13H23N3O4S — CID 42289053

IUPACmethyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate
SMILESCOC(=O)CN(C)Cc1cnc(S(C)(=O)=O)n1CC(C)C
InChIInChI=1S/C13H23N3O4S/c1-10(2)7-16-11(6-14-13(16)21(5,18)19)8-15(3)9-12(17)20-4/h6,10H,7-9H2,1-5H3
InChIKeyBAURZIHWMKPVGD-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.55
Rot. Bonds7

About methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate

methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate (PubChem CID 42289053) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate
PubChem CID42289053
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Namemethyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate
SMILESCOC(=O)CN(C)Cc1cnc(S(C)(=O)=O)n1CC(C)C
InChIInChI=1S/C13H23N3O4S/c1-10(2)7-16-11(6-14-13(16)21(5,18)19)8-15(3)9-12(17)20-4/h6,10H,7-9H2,1-5H3
InChIKeyBAURZIHWMKPVGD-UHFFFAOYSA-N
XLogP0.55
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine
CID 42289096
N-ethyl-N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2-methyl-2-propen-1-amine
CID 25282962
ethyl 4-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28099173
N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine
CID 28392374
(2R*,6S*)-4-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 28738563
(3S)-1-isobutyl-4-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-methyl-2-piperazinone
CID 42098285
N-ethyl-N-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-2-methyl-2-propen-1-amine
CID 42288893
methyl 1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-L-prolinate
CID 42515267
2-[{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}(isopropyl)amino]ethanol
CID 42529944
Methyl 2-(4-methyl-2-methylperoxysulfanylimidazol-1-yl)acetate
CID 59571503
2-(4-Methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride
CID 68701072
2-(4-Methyl-2-methylsulfonylimidazol-1-yl)acetic acid
CID 68701073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate (CID 42289053) is methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate is COC(=O)CN(C)Cc1cnc(S(C)(=O)=O)n1CC(C)C.
What is the InChIKey of methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate?
The InChIKey is BAURZIHWMKPVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-10(2)7-16-11(6-14-13(16)21(5,18)19)8-15(3)9-12(17)20-4/h6,10H,7-9H2,1-5H3.
What are the key properties of methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate?
methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate has a molecular weight of 317.41 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]amino]acetate is sourced from PubChem (CID 42289053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).