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

C11H20N2O5S — CID 55039145

IUPAC4-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S/c1-13(5-2-3-10(14)15)11(16)12-7-9-4-6-19(17,18)8-9/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyZIDJNWUBUPDNBL-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.07
Rot. Bonds6

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

4-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-methylamino]butanoic acid (PubChem CID 55039145) 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 CID55039145
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)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S/c1-13(5-2-3-10(14)15)11(16)12-7-9-4-6-19(17,18)8-9/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyZIDJNWUBUPDNBL-UHFFFAOYSA-N
XLogP-0.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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 55039145) 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)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-methylamino]butanoic acid?
The InChIKey is ZIDJNWUBUPDNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-13(5-2-3-10(14)15)11(16)12-7-9-4-6-19(17,18)8-9/h9H,2-8H2,1H3,(H,12,16)(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 -0.07, 6 rotatable bonds, 2 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 55039145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).