2-(1-sulfoethylamino)propanoic acid

C5H11NO5S — CID 88774126

IUPAC2-(1-sulfoethylamino)propanoic acid
SMILESCC(NC(C)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H11NO5S/c1-3(5(7)8)6-4(2)12(9,10)11/h3-4,6H,1-2H3,(H,7,8)(H,9,10,11)
InChIKeyWBXIFQKPQCVBPG-UHFFFAOYSA-N
MW197.21 g/mol
LogP-0.72
Rot. Bonds4

About 2-(1-sulfoethylamino)propanoic acid

2-(1-sulfoethylamino)propanoic acid (PubChem CID 88774126) has the molecular formula C5H11NO5S and a molecular weight of 197.21 g/mol. Its IUPAC name is 2-(1-sulfoethylamino)propanoic acid.

Molecular Properties

Compound Name2-(1-sulfoethylamino)propanoic acid
PubChem CID88774126
Molecular FormulaC5H11NO5S
Molecular Weight197.21 g/mol
Exact Mass197.04
IUPAC Name2-(1-sulfoethylamino)propanoic acid
SMILESCC(NC(C)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H11NO5S/c1-3(5(7)8)6-4(2)12(9,10)11/h3-4,6H,1-2H3,(H,7,8)(H,9,10,11)
InChIKeyWBXIFQKPQCVBPG-UHFFFAOYSA-N
XLogP-0.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-0.72
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 2-(1-sulfoethylamino)propanoic acid?
The IUPAC name of 2-(1-sulfoethylamino)propanoic acid (CID 88774126) is 2-(1-sulfoethylamino)propanoic acid.
What is the SMILES notation for 2-(1-sulfoethylamino)propanoic acid?
The canonical SMILES for 2-(1-sulfoethylamino)propanoic acid is CC(NC(C)S(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-(1-sulfoethylamino)propanoic acid?
The InChIKey is WBXIFQKPQCVBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5S/c1-3(5(7)8)6-4(2)12(9,10)11/h3-4,6H,1-2H3,(H,7,8)(H,9,10,11).
What are the key properties of 2-(1-sulfoethylamino)propanoic acid?
2-(1-sulfoethylamino)propanoic acid has a molecular weight of 197.21 g/mol, XLogP of -0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-sulfoethylamino)propanoic acid is sourced from PubChem (CID 88774126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).