4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid

C15H26N2O4S — CID 11976067

IUPAC4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid
SMILESNCCC(CC12CC3CC(C1)CC(C(N)=O)(C3)C2)S(=O)(=O)O
InChIInChI=1S/C15H26N2O4S/c16-2-1-12(22(19,20)21)8-14-4-10-3-11(5-14)7-15(6-10,9-14)13(17)18/h10-12H,1-9,16H2,(H2,17,18)(H,19,20,21)
InChIKeyLLBKQTKKHUEVPZ-UHFFFAOYSA-N
MW330.45 g/mol
LogP1.05
Rot. Bonds6

About 4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid

4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid (PubChem CID 11976067) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid
PubChem CID11976067
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Name4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid
SMILESNCCC(CC12CC3CC(C1)CC(C(N)=O)(C3)C2)S(=O)(=O)O
InChIInChI=1S/C15H26N2O4S/c16-2-1-12(22(19,20)21)8-14-4-10-3-11(5-14)7-15(6-10,9-14)13(17)18/h10-12H,1-9,16H2,(H2,17,18)(H,19,20,21)
InChIKeyLLBKQTKKHUEVPZ-UHFFFAOYSA-N
XLogP1.05
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid?
The IUPAC name of 4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid (CID 11976067) is 4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid.
What is the SMILES notation for 4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid?
The canonical SMILES for 4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid is NCCC(CC12CC3CC(C1)CC(C(N)=O)(C3)C2)S(=O)(=O)O.
What is the InChIKey of 4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid?
The InChIKey is LLBKQTKKHUEVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4S/c16-2-1-12(22(19,20)21)8-14-4-10-3-11(5-14)7-15(6-10,9-14)13(17)18/h10-12H,1-9,16H2,(H2,17,18)(H,19,20,21).
What are the key properties of 4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid?
4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid has a molecular weight of 330.45 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-carbamoyl-1-adamantyl)butane-2-sulfonic acid is sourced from PubChem (CID 11976067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).