2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid

C11H21NO6S2 — CID 79806557

IUPAC2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C11H21NO6S2/c1-3-11(4-2,10(13)14)12-20(17,18)9-5-7-19(15,16)8-6-9/h9,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyIIYMLMWCDJHLCM-UHFFFAOYSA-N
MW327.42 g/mol
LogP0.13
Rot. Bonds6

About 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid

2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid (PubChem CID 79806557) has the molecular formula C11H21NO6S2 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid
PubChem CID79806557
Molecular FormulaC11H21NO6S2
Molecular Weight327.42 g/mol
Exact Mass327.08
IUPAC Name2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C11H21NO6S2/c1-3-11(4-2,10(13)14)12-20(17,18)9-5-7-19(15,16)8-6-9/h9,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyIIYMLMWCDJHLCM-UHFFFAOYSA-N
XLogP0.13
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-aminotetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 18755872
2-Ethylmethionine sulfoximine
CID 25047483
4-Aminotetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide trifluoroacetate
CID 69436993
2-[(1,1-Dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790470
CID 128339
CID 128339
(2S)-2-amino-4-(butylsulfonimidoyl)-2-ethylbutanoic acid
CID 18709907
(2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid
CID 20639634
2-Amino-4-(butylsulfonimidoyl)-2-ethylbutanoic acid
CID 22221642
(2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid
CID 22858030
(2S)-2-amino-4-(butylsulfonimidoyl)-2-ethylbutanoic acid
CID 25034984
(2R)-2-amino-4-(butylsulfonimidoyl)-2-ethylbutanoic acid
CID 25038658
2-Amino-2-methyl-4-(propylsulfonimidoyl)butanoic acid
CID 57824317

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid (CID 79806557) is 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid is CCC(CC)(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid?
The InChIKey is IIYMLMWCDJHLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S2/c1-3-11(4-2,10(13)14)12-20(17,18)9-5-7-19(15,16)8-6-9/h9,12H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid?
2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid has a molecular weight of 327.42 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79806557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).