3-(1-adamantyl)-4-aminobutane-1-sulfonic acid

C14H25NO3S — CID 58053020

IUPAC3-(1-adamantyl)-4-aminobutane-1-sulfonic acid
SMILESNCC(CCS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H25NO3S/c15-9-13(1-2-19(16,17)18)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,1-9,15H2,(H,16,17,18)
InChIKeyOAAXMSOJNAJWTB-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.06
Rot. Bonds5

About 3-(1-adamantyl)-4-aminobutane-1-sulfonic acid

3-(1-adamantyl)-4-aminobutane-1-sulfonic acid (PubChem CID 58053020) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-(1-adamantyl)-4-aminobutane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-4-aminobutane-1-sulfonic acid
PubChem CID58053020
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name3-(1-adamantyl)-4-aminobutane-1-sulfonic acid
SMILESNCC(CCS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H25NO3S/c15-9-13(1-2-19(16,17)18)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,1-9,15H2,(H,16,17,18)
InChIKeyOAAXMSOJNAJWTB-UHFFFAOYSA-N
XLogP2.06
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-4-aminobutane-1-sulfonic acid?
The IUPAC name of 3-(1-adamantyl)-4-aminobutane-1-sulfonic acid (CID 58053020) is 3-(1-adamantyl)-4-aminobutane-1-sulfonic acid.
What is the SMILES notation for 3-(1-adamantyl)-4-aminobutane-1-sulfonic acid?
The canonical SMILES for 3-(1-adamantyl)-4-aminobutane-1-sulfonic acid is NCC(CCS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-4-aminobutane-1-sulfonic acid?
The InChIKey is OAAXMSOJNAJWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c15-9-13(1-2-19(16,17)18)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,1-9,15H2,(H,16,17,18).
What are the key properties of 3-(1-adamantyl)-4-aminobutane-1-sulfonic acid?
3-(1-adamantyl)-4-aminobutane-1-sulfonic acid has a molecular weight of 287.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-4-aminobutane-1-sulfonic acid is sourced from PubChem (CID 58053020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).