4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid

C11H20N2O5S — CID 43649040

IUPAC4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S/c1-12(6-3-4-10(14)15)11(16)13(2)9-5-7-19(17,18)8-9/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyXIDMDARYYWGRAA-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.02
Rot. Bonds5

About 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid

4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid (PubChem CID 43649040) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid
PubChem CID43649040
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S/c1-12(6-3-4-10(14)15)11(16)13(2)9-5-7-19(17,18)8-9/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyXIDMDARYYWGRAA-UHFFFAOYSA-N
XLogP0.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,1-Dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid
CID 3695198
4-[(1,1-Dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 3818170
4-[(3-Methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 5182633
4-[2-(Dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]butanoic acid
CID 20984123
4-[(1,1-Dioxothiolan-3-yl)-methylamino]butanoic acid
CID 20986231
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]butanoic acid
CID 20993217
4-[Methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
CID 43297004
4-[(1,1-Dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid
CID 43329733
4-[[2-(1,1-Dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid
CID 43360169
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid
CID 43399751
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid
CID 43399759
4-[(1,1-Dioxo-1,4-thiazinane-4-carbonyl)-methylamino]butanoic acid
CID 43581916

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid (CID 43649040) is 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid?
The InChIKey is XIDMDARYYWGRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-12(6-3-4-10(14)15)11(16)13(2)9-5-7-19(17,18)8-9/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid?
4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid has a molecular weight of 292.36 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid is sourced from PubChem (CID 43649040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).