4-oxo-4-(2-sulfoethylamino)butanoic acid

C6H11NO6S — CID 18413526

IUPAC4-oxo-4-(2-sulfoethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H11NO6S/c8-5(1-2-6(9)10)7-3-4-14(11,12)13/h1-4H2,(H,7,8)(H,9,10)(H,11,12,13)
InChIKeySBQWITJAJITAMM-UHFFFAOYSA-N
MW225.22 g/mol
LogP-1.14
Rot. Bonds6

About 4-oxo-4-(2-sulfoethylamino)butanoic acid

4-oxo-4-(2-sulfoethylamino)butanoic acid (PubChem CID 18413526) has the molecular formula C6H11NO6S and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-oxo-4-(2-sulfoethylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-sulfoethylamino)butanoic acid
PubChem CID18413526
Molecular FormulaC6H11NO6S
Molecular Weight225.22 g/mol
Exact Mass225.03
IUPAC Name4-oxo-4-(2-sulfoethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H11NO6S/c8-5(1-2-6(9)10)7-3-4-14(11,12)13/h1-4H2,(H,7,8)(H,9,10)(H,11,12,13)
InChIKeySBQWITJAJITAMM-UHFFFAOYSA-N
XLogP-1.14
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 5-1.14
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 4-oxo-4-(2-sulfoethylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(2-sulfoethylamino)butanoic acid (CID 18413526) is 4-oxo-4-(2-sulfoethylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-sulfoethylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-sulfoethylamino)butanoic acid is O=C(O)CCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 4-oxo-4-(2-sulfoethylamino)butanoic acid?
The InChIKey is SBQWITJAJITAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO6S/c8-5(1-2-6(9)10)7-3-4-14(11,12)13/h1-4H2,(H,7,8)(H,9,10)(H,11,12,13).
What are the key properties of 4-oxo-4-(2-sulfoethylamino)butanoic acid?
4-oxo-4-(2-sulfoethylamino)butanoic acid has a molecular weight of 225.22 g/mol, XLogP of -1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-sulfoethylamino)butanoic acid is sourced from PubChem (CID 18413526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).