2-(4-aminobutylsulfonyl)propanoic acid

C7H15NO4S — CID 82180315

IUPAC2-(4-aminobutylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCCCN
InChIInChI=1S/C7H15NO4S/c1-6(7(9)10)13(11,12)5-3-2-4-8/h6H,2-5,8H2,1H3,(H,9,10)
InChIKeyITRDJUIQIWDWNP-UHFFFAOYSA-N
MW209.27 g/mol
LogP-0.39
Rot. Bonds6

About 2-(4-aminobutylsulfonyl)propanoic acid

2-(4-aminobutylsulfonyl)propanoic acid (PubChem CID 82180315) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(4-aminobutylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(4-aminobutylsulfonyl)propanoic acid
PubChem CID82180315
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name2-(4-aminobutylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCCCN
InChIInChI=1S/C7H15NO4S/c1-6(7(9)10)13(11,12)5-3-2-4-8/h6H,2-5,8H2,1H3,(H,9,10)
InChIKeyITRDJUIQIWDWNP-UHFFFAOYSA-N
XLogP-0.39
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-aminobutylsulfonyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylsulfonyl)propanoic acid?
The IUPAC name of 2-(4-aminobutylsulfonyl)propanoic acid (CID 82180315) is 2-(4-aminobutylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(4-aminobutylsulfonyl)propanoic acid?
The canonical SMILES for 2-(4-aminobutylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)CCCCN.
What is the InChIKey of 2-(4-aminobutylsulfonyl)propanoic acid?
The InChIKey is ITRDJUIQIWDWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-6(7(9)10)13(11,12)5-3-2-4-8/h6H,2-5,8H2,1H3,(H,9,10).
What are the key properties of 2-(4-aminobutylsulfonyl)propanoic acid?
2-(4-aminobutylsulfonyl)propanoic acid has a molecular weight of 209.27 g/mol, XLogP of -0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylsulfonyl)propanoic acid is sourced from PubChem (CID 82180315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).