4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid

C11H21NO5S — CID 22680369

IUPAC4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid
SMILESCOCCN(CCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO5S/c1-17-7-6-12(5-2-3-11(13)14)10-4-8-18(15,16)9-10/h10H,2-9H2,1H3,(H,13,14)
InChIKeyNEIIJXBDSWPXDU-UHFFFAOYSA-N
MW279.36 g/mol
LogP-0.01
Rot. Bonds8

About 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid

4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid (PubChem CID 22680369) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid
PubChem CID22680369
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid
SMILESCOCCN(CCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO5S/c1-17-7-6-12(5-2-3-11(13)14)10-4-8-18(15,16)9-10/h10H,2-9H2,1H3,(H,13,14)
InChIKeyNEIIJXBDSWPXDU-UHFFFAOYSA-N
XLogP-0.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid (CID 22680369) is 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid is COCCN(CCCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid?
The InChIKey is NEIIJXBDSWPXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-17-7-6-12(5-2-3-11(13)14)10-4-8-18(15,16)9-10/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid?
4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid has a molecular weight of 279.36 g/mol, XLogP of -0.01, 8 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)-(2-methoxyethyl)amino]butanoic acid is sourced from PubChem (CID 22680369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).