4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid

C12H23NO5S — CID 20984717

IUPAC4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid
SMILESCOCCCN(CCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO5S/c1-18-8-3-7-13(6-2-4-12(14)15)11-5-9-19(16,17)10-11/h11H,2-10H2,1H3,(H,14,15)
InChIKeyBDJXYNPEMJEOKK-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.38
Rot. Bonds9

About 4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid

4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid (PubChem CID 20984717) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid
PubChem CID20984717
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid
SMILESCOCCCN(CCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO5S/c1-18-8-3-7-13(6-2-4-12(14)15)11-5-9-19(16,17)10-11/h11H,2-10H2,1H3,(H,14,15)
InChIKeyBDJXYNPEMJEOKK-UHFFFAOYSA-N
XLogP0.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid (CID 20984717) is 4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid is COCCCN(CCCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid?
The InChIKey is BDJXYNPEMJEOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-18-8-3-7-13(6-2-4-12(14)15)11-5-9-19(16,17)10-11/h11H,2-10H2,1H3,(H,14,15).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid?
4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid has a molecular weight of 293.38 g/mol, XLogP of 0.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid is sourced from PubChem (CID 20984717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).