3-(2-sulfoethylamino)propanoic acid

C5H11NO5S — CID 54428536

IUPAC3-(2-sulfoethylamino)propanoic acid
SMILESO=C(O)CCNCCS(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c7-5(8)1-2-6-3-4-12(9,10)11/h6H,1-4H2,(H,7,8)(H,9,10,11)
InChIKeyWFWFZNWQTKCEBB-UHFFFAOYSA-N
MW197.21 g/mol
LogP-1.06
Rot. Bonds6

About 3-(2-sulfoethylamino)propanoic acid

3-(2-sulfoethylamino)propanoic acid (PubChem CID 54428536) has the molecular formula C5H11NO5S and a molecular weight of 197.21 g/mol. Its IUPAC name is 3-(2-sulfoethylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-sulfoethylamino)propanoic acid
PubChem CID54428536
Molecular FormulaC5H11NO5S
Molecular Weight197.21 g/mol
Exact Mass197.04
IUPAC Name3-(2-sulfoethylamino)propanoic acid
SMILESO=C(O)CCNCCS(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c7-5(8)1-2-6-3-4-12(9,10)11/h6H,1-4H2,(H,7,8)(H,9,10,11)
InChIKeyWFWFZNWQTKCEBB-UHFFFAOYSA-N
XLogP-1.06
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfoethylamino)propanoic acid?
The IUPAC name of 3-(2-sulfoethylamino)propanoic acid (CID 54428536) is 3-(2-sulfoethylamino)propanoic acid.
What is the SMILES notation for 3-(2-sulfoethylamino)propanoic acid?
The canonical SMILES for 3-(2-sulfoethylamino)propanoic acid is O=C(O)CCNCCS(=O)(=O)O.
What is the InChIKey of 3-(2-sulfoethylamino)propanoic acid?
The InChIKey is WFWFZNWQTKCEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5S/c7-5(8)1-2-6-3-4-12(9,10)11/h6H,1-4H2,(H,7,8)(H,9,10,11).
What are the key properties of 3-(2-sulfoethylamino)propanoic acid?
3-(2-sulfoethylamino)propanoic acid has a molecular weight of 197.21 g/mol, XLogP of -1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfoethylamino)propanoic acid is sourced from PubChem (CID 54428536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).