methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate

C11H21NO6S2 — CID 43624453

IUPACmethyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate
SMILESCCCC(C)(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)OC
InChIInChI=1S/C11H21NO6S2/c1-4-6-11(2,10(13)18-3)12-20(16,17)9-5-7-19(14,15)8-9/h9,12H,4-8H2,1-3H3
InChIKeyIEDDJVJASJNTTJ-UHFFFAOYSA-N
MW327.42 g/mol
LogP-0.18
Rot. Bonds6

About methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate

methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate (PubChem CID 43624453) has the molecular formula C11H21NO6S2 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate
PubChem CID43624453
Molecular FormulaC11H21NO6S2
Molecular Weight327.42 g/mol
Exact Mass327.08
IUPAC Namemethyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate
SMILESCCCC(C)(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)OC
InChIInChI=1S/C11H21NO6S2/c1-4-6-11(2,10(13)18-3)12-20(16,17)9-5-7-19(14,15)8-9/h9,12H,4-8H2,1-3H3
InChIKeyIEDDJVJASJNTTJ-UHFFFAOYSA-N
XLogP-0.18
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpentanoic acid
CID 62086192
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]acetate
CID 43624219
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 43351320
3-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173824
methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate
CID 7361246
methyl 2-methyl-2-(propan-2-ylsulfamoylamino)pentanoate
CID 114811481
methyl 2-methyl-2-(oxolan-2-ylmethylsulfonylamino)pentanoate
CID 63247219
4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003745
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid
CID 107144936
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]acetate
CID 55005731
methyl 2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methylpentanoate
CID 61457694

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate?
The IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate (CID 43624453) is methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate is CCCC(C)(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)OC.
What is the InChIKey of methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate?
The InChIKey is IEDDJVJASJNTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S2/c1-4-6-11(2,10(13)18-3)12-20(16,17)9-5-7-19(14,15)8-9/h9,12H,4-8H2,1-3H3.
What are the key properties of methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate?
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate has a molecular weight of 327.42 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate is sourced from PubChem (CID 43624453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).