3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid

C12H21NO5S — CID 104517569

IUPAC3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)C1CCCCS1(=O)=O)C(C)CC(=O)O
InChIInChI=1S/C12H21NO5S/c1-3-13(9(2)8-11(14)15)12(16)10-6-4-5-7-19(10,17)18/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyBHMITMYJSOMILN-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.67
Rot. Bonds5

About 3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid

3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid (PubChem CID 104517569) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid
PubChem CID104517569
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)C1CCCCS1(=O)=O)C(C)CC(=O)O
InChIInChI=1S/C12H21NO5S/c1-3-13(9(2)8-11(14)15)12(16)10-6-4-5-7-19(10,17)18/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyBHMITMYJSOMILN-UHFFFAOYSA-N
XLogP0.67
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649
N-(2-aminoethyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 113421782
2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid
CID 104517408
2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid
CID 104517504
N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 104522223
ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate
CID 104520869
3-[ethyl(oxolane-2-carbonyl)amino]butanoic acid
CID 62821547
N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104522236
N-methyl-N-(1-methylsulfonylpropan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 136530241
3-[(1-acetylpiperidine-4-carbonyl)-ethylamino]butanoic acid
CID 62821049
3-[1-cyclohexylethylcarbamoyl(ethyl)amino]butanoic acid
CID 62826284

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid (CID 104517569) is 3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid is CCN(C(=O)C1CCCCS1(=O)=O)C(C)CC(=O)O.
What is the InChIKey of 3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid?
The InChIKey is BHMITMYJSOMILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-3-13(9(2)8-11(14)15)12(16)10-6-4-5-7-19(10,17)18/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid?
3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid is sourced from PubChem (CID 104517569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).