2-oxo-3-(pentylamino)azetidine-1-sulfonic acid

C8H16N2O4S — CID 70418000

IUPAC2-oxo-3-(pentylamino)azetidine-1-sulfonic acid
SMILESCCCCCNC1CN(S(=O)(=O)O)C1=O
InChIInChI=1S/C8H16N2O4S/c1-2-3-4-5-9-7-6-10(8(7)11)15(12,13)14/h7,9H,2-6H2,1H3,(H,12,13,14)
InChIKeyLKTDFRFVJAIHAY-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.22
Rot. Bonds6

About 2-oxo-3-(pentylamino)azetidine-1-sulfonic acid

2-oxo-3-(pentylamino)azetidine-1-sulfonic acid (PubChem CID 70418000) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-oxo-3-(pentylamino)azetidine-1-sulfonic acid.

Molecular Properties

Compound Name2-oxo-3-(pentylamino)azetidine-1-sulfonic acid
PubChem CID70418000
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name2-oxo-3-(pentylamino)azetidine-1-sulfonic acid
SMILESCCCCCNC1CN(S(=O)(=O)O)C1=O
InChIInChI=1S/C8H16N2O4S/c1-2-3-4-5-9-7-6-10(8(7)11)15(12,13)14/h7,9H,2-6H2,1H3,(H,12,13,14)
InChIKeyLKTDFRFVJAIHAY-UHFFFAOYSA-N
XLogP-0.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(pentylamino)azetidine-1-sulfonic acid?
The IUPAC name of 2-oxo-3-(pentylamino)azetidine-1-sulfonic acid (CID 70418000) is 2-oxo-3-(pentylamino)azetidine-1-sulfonic acid.
What is the SMILES notation for 2-oxo-3-(pentylamino)azetidine-1-sulfonic acid?
The canonical SMILES for 2-oxo-3-(pentylamino)azetidine-1-sulfonic acid is CCCCCNC1CN(S(=O)(=O)O)C1=O.
What is the InChIKey of 2-oxo-3-(pentylamino)azetidine-1-sulfonic acid?
The InChIKey is LKTDFRFVJAIHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-2-3-4-5-9-7-6-10(8(7)11)15(12,13)14/h7,9H,2-6H2,1H3,(H,12,13,14).
What are the key properties of 2-oxo-3-(pentylamino)azetidine-1-sulfonic acid?
2-oxo-3-(pentylamino)azetidine-1-sulfonic acid has a molecular weight of 236.29 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(pentylamino)azetidine-1-sulfonic acid is sourced from PubChem (CID 70418000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).