4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid

C11H20N2O5S — CID 43615527

IUPAC4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H20N2O5S/c1-13(6-2-3-10(14)15)11(16)12-9-4-7-19(17,18)8-5-9/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyZVBMPIJYNWEARW-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.07
Rot. Bonds5

About 4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid

4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid (PubChem CID 43615527) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid
PubChem CID43615527
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H20N2O5S/c1-13(6-2-3-10(14)15)11(16)12-9-4-7-19(17,18)8-5-9/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyZVBMPIJYNWEARW-UHFFFAOYSA-N
XLogP0.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,1-Dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 3818170
4-[(3-Methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 5182633
1-[(1,1-Dioxothiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
CID 43135731
2-[[(Butylamino)carbonyl]amino]-4-(methylsulfonyl)butanoic acid
CID 43210528
4-[(1,1-Dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid
CID 43329733
4-[Methyl(2-sulfamoylethylcarbamoyl)amino]butanoic acid
CID 43552616
4-[(1,1-Dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid
CID 43615414
1-[(1,1-Dioxothian-4-yl)carbamoyl]piperidine-4-carboxylic acid
CID 43615525
2-[(1,1-Dioxothian-4-yl)carbamoyl-methylamino]acetic acid
CID 43615526
4-[[(1,1-Dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 43648966
4-[[(1,1-Dioxothiolan-3-yl)-methylcarbamoyl]-methylamino]butanoic acid
CID 43649040
1-(2-Methylsulfonylethylcarbamoyl)piperidine-4-carboxylic acid
CID 54935275

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid (CID 43615527) is 4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid?
The InChIKey is ZVBMPIJYNWEARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-13(6-2-3-10(14)15)11(16)12-9-4-7-19(17,18)8-5-9/h9H,2-8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid?
4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid has a molecular weight of 292.36 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 43615527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).