3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid

C9H15NO5S — CID 43360919

IUPAC3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c1-6(4-8(11)12)10-9(13)7-2-3-16(14,15)5-7/h6-7H,2-5H2,1H3,(H,10,13)(H,11,12)
InChIKeyKKPCCWVACZGIKA-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.60
Rot. Bonds4

About 3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid

3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid (PubChem CID 43360919) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid
PubChem CID43360919
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c1-6(4-8(11)12)10-9(13)7-2-3-16(14,15)5-7/h6-7H,2-5H2,1H3,(H,10,13)(H,11,12)
InChIKeyKKPCCWVACZGIKA-UHFFFAOYSA-N
XLogP-0.60
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid (CID 43360919) is 3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid?
The InChIKey is KKPCCWVACZGIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-6(4-8(11)12)10-9(13)7-2-3-16(14,15)5-7/h6-7H,2-5H2,1H3,(H,10,13)(H,11,12).
What are the key properties of 3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid?
3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid has a molecular weight of 249.29 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43360919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).