4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid

C11H19NO5S — CID 43649133

IUPAC4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S/c1-12(5-2-3-11(14)15)10(13)7-9-4-6-18(16,17)8-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyIAOADZPPTCNPFZ-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.13
Rot. Bonds6

About 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid

4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid (PubChem CID 43649133) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid
PubChem CID43649133
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S/c1-12(5-2-3-11(14)15)10(13)7-9-4-6-18(16,17)8-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyIAOADZPPTCNPFZ-UHFFFAOYSA-N
XLogP0.13
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid (CID 43649133) is 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid?
The InChIKey is IAOADZPPTCNPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-12(5-2-3-11(14)15)10(13)7-9-4-6-18(16,17)8-9/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid?
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid has a molecular weight of 277.34 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,1-dioxothiolan-3-yl)acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 43649133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).