2-oxo-3-(2-sulfoethylamino)propanoic acid

C5H9NO6S — CID 54159060

IUPAC2-oxo-3-(2-sulfoethylamino)propanoic acid
SMILESO=C(O)C(=O)CNCCS(=O)(=O)O
InChIInChI=1S/C5H9NO6S/c7-4(5(8)9)3-6-1-2-13(10,11)12/h6H,1-3H2,(H,8,9)(H,10,11,12)
InChIKeyONDBWRLEZLSZOB-UHFFFAOYSA-N
MW211.19 g/mol
LogP-1.88
Rot. Bonds6

About 2-oxo-3-(2-sulfoethylamino)propanoic acid

2-oxo-3-(2-sulfoethylamino)propanoic acid (PubChem CID 54159060) has the molecular formula C5H9NO6S and a molecular weight of 211.19 g/mol. Its IUPAC name is 2-oxo-3-(2-sulfoethylamino)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(2-sulfoethylamino)propanoic acid
PubChem CID54159060
Molecular FormulaC5H9NO6S
Molecular Weight211.19 g/mol
Exact Mass211.02
IUPAC Name2-oxo-3-(2-sulfoethylamino)propanoic acid
SMILESO=C(O)C(=O)CNCCS(=O)(=O)O
InChIInChI=1S/C5H9NO6S/c7-4(5(8)9)3-6-1-2-13(10,11)12/h6H,1-3H2,(H,8,9)(H,10,11,12)
InChIKeyONDBWRLEZLSZOB-UHFFFAOYSA-N
XLogP-1.88
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(2-sulfoethylamino)propanoic acid?
The IUPAC name of 2-oxo-3-(2-sulfoethylamino)propanoic acid (CID 54159060) is 2-oxo-3-(2-sulfoethylamino)propanoic acid.
What is the SMILES notation for 2-oxo-3-(2-sulfoethylamino)propanoic acid?
The canonical SMILES for 2-oxo-3-(2-sulfoethylamino)propanoic acid is O=C(O)C(=O)CNCCS(=O)(=O)O.
What is the InChIKey of 2-oxo-3-(2-sulfoethylamino)propanoic acid?
The InChIKey is ONDBWRLEZLSZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO6S/c7-4(5(8)9)3-6-1-2-13(10,11)12/h6H,1-3H2,(H,8,9)(H,10,11,12).
What are the key properties of 2-oxo-3-(2-sulfoethylamino)propanoic acid?
2-oxo-3-(2-sulfoethylamino)propanoic acid has a molecular weight of 211.19 g/mol, XLogP of -1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(2-sulfoethylamino)propanoic acid is sourced from PubChem (CID 54159060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).