2-[pentyl(sulfo)amino]propanoic acid

C8H17NO5S — CID 174428574

IUPAC2-[pentyl(sulfo)amino]propanoic acid
SMILESCCCCCN(C(C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H17NO5S/c1-3-4-5-6-9(15(12,13)14)7(2)8(10)11/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyNNZBANLRSTXXST-UHFFFAOYSA-N
MW239.29 g/mol
LogP0.75
Rot. Bonds7

About 2-[pentyl(sulfo)amino]propanoic acid

2-[pentyl(sulfo)amino]propanoic acid (PubChem CID 174428574) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[pentyl(sulfo)amino]propanoic acid.

Molecular Properties

Compound Name2-[pentyl(sulfo)amino]propanoic acid
PubChem CID174428574
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name2-[pentyl(sulfo)amino]propanoic acid
SMILESCCCCCN(C(C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H17NO5S/c1-3-4-5-6-9(15(12,13)14)7(2)8(10)11/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyNNZBANLRSTXXST-UHFFFAOYSA-N
XLogP0.75
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[pentyl(sulfo)amino]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-[pentyl(sulfo)amino]propanoic acid?
The IUPAC name of 2-[pentyl(sulfo)amino]propanoic acid (CID 174428574) is 2-[pentyl(sulfo)amino]propanoic acid.
What is the SMILES notation for 2-[pentyl(sulfo)amino]propanoic acid?
The canonical SMILES for 2-[pentyl(sulfo)amino]propanoic acid is CCCCCN(C(C)C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-[pentyl(sulfo)amino]propanoic acid?
The InChIKey is NNZBANLRSTXXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S/c1-3-4-5-6-9(15(12,13)14)7(2)8(10)11/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13,14).
What are the key properties of 2-[pentyl(sulfo)amino]propanoic acid?
2-[pentyl(sulfo)amino]propanoic acid has a molecular weight of 239.29 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pentyl(sulfo)amino]propanoic acid is sourced from PubChem (CID 174428574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).