4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid

C9H15NO5S — CID 43355093

IUPAC4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c11-8(12)2-1-4-10-9(13)7-3-5-16(14,15)6-7/h7H,1-6H2,(H,10,13)(H,11,12)
InChIKeyWJGHCHGXQUMTJQ-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.60
Rot. Bonds5

About 4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid

4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid (PubChem CID 43355093) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid
PubChem CID43355093
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c11-8(12)2-1-4-10-9(13)7-3-5-16(14,15)6-7/h7H,1-6H2,(H,10,13)(H,11,12)
InChIKeyWJGHCHGXQUMTJQ-UHFFFAOYSA-N
XLogP-0.60
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

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-dioxothiolane-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid (CID 43355093) is 4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid?
The InChIKey is WJGHCHGXQUMTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c11-8(12)2-1-4-10-9(13)7-3-5-16(14,15)6-7/h7H,1-6H2,(H,10,13)(H,11,12).
What are the key properties of 4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid?
4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid has a molecular weight of 249.29 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolane-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43355093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).