3-[ethyl(sulfo)amino]propanoic acid

C5H11NO5S — CID 88774127

IUPAC3-[ethyl(sulfo)amino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-2-6(12(9,10)11)4-3-5(7)8/h2-4H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyLSBDIZRTVKGHOU-UHFFFAOYSA-N
MW197.21 g/mol
LogP-0.41
Rot. Bonds5

About 3-[ethyl(sulfo)amino]propanoic acid

3-[ethyl(sulfo)amino]propanoic acid (PubChem CID 88774127) has the molecular formula C5H11NO5S and a molecular weight of 197.21 g/mol. Its IUPAC name is 3-[ethyl(sulfo)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(sulfo)amino]propanoic acid
PubChem CID88774127
Molecular FormulaC5H11NO5S
Molecular Weight197.21 g/mol
Exact Mass197.04
IUPAC Name3-[ethyl(sulfo)amino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-2-6(12(9,10)11)4-3-5(7)8/h2-4H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyLSBDIZRTVKGHOU-UHFFFAOYSA-N
XLogP-0.41
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-0.41
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-[ethyl(sulfo)amino]propanoic acid?
The IUPAC name of 3-[ethyl(sulfo)amino]propanoic acid (CID 88774127) is 3-[ethyl(sulfo)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(sulfo)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(sulfo)amino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-[ethyl(sulfo)amino]propanoic acid?
The InChIKey is LSBDIZRTVKGHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5S/c1-2-6(12(9,10)11)4-3-5(7)8/h2-4H2,1H3,(H,7,8)(H,9,10,11).
What are the key properties of 3-[ethyl(sulfo)amino]propanoic acid?
3-[ethyl(sulfo)amino]propanoic acid has a molecular weight of 197.21 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(sulfo)amino]propanoic acid is sourced from PubChem (CID 88774127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).