2-(2-carboxyethylamino)-2-oxoethanesulfinate

C5H8NO5S- — CID 84665927

IUPAC2-(2-carboxyethylamino)-2-oxoethanesulfinate
SMILESO=C(O)CCNC(=O)CS(=O)[O-]
InChIInChI=1S/C5H9NO5S/c7-4(3-12(10)11)6-2-1-5(8)9/h1-3H2,(H,6,7)(H,8,9)(H,10,11)/p-1
InChIKeyULEKYNYHTSVMOL-UHFFFAOYSA-M
MW194.19 g/mol
LogP-1.54
Rot. Bonds5

About 2-(2-carboxyethylamino)-2-oxoethanesulfinate

2-(2-carboxyethylamino)-2-oxoethanesulfinate (PubChem CID 84665927) has the molecular formula C5H8NO5S- and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-(2-carboxyethylamino)-2-oxoethanesulfinate.

Molecular Properties

Compound Name2-(2-carboxyethylamino)-2-oxoethanesulfinate
PubChem CID84665927
Molecular FormulaC5H8NO5S-
Molecular Weight194.19 g/mol
Exact Mass194.01
IUPAC Name2-(2-carboxyethylamino)-2-oxoethanesulfinate
SMILESO=C(O)CCNC(=O)CS(=O)[O-]
InChIInChI=1S/C5H9NO5S/c7-4(3-12(10)11)6-2-1-5(8)9/h1-3H2,(H,6,7)(H,8,9)(H,10,11)/p-1
InChIKeyULEKYNYHTSVMOL-UHFFFAOYSA-M
XLogP-1.54
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylamino)-2-oxoethanesulfinate?
The IUPAC name of 2-(2-carboxyethylamino)-2-oxoethanesulfinate (CID 84665927) is 2-(2-carboxyethylamino)-2-oxoethanesulfinate.
What is the SMILES notation for 2-(2-carboxyethylamino)-2-oxoethanesulfinate?
The canonical SMILES for 2-(2-carboxyethylamino)-2-oxoethanesulfinate is O=C(O)CCNC(=O)CS(=O)[O-].
What is the InChIKey of 2-(2-carboxyethylamino)-2-oxoethanesulfinate?
The InChIKey is ULEKYNYHTSVMOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO5S/c7-4(3-12(10)11)6-2-1-5(8)9/h1-3H2,(H,6,7)(H,8,9)(H,10,11)/p-1.
What are the key properties of 2-(2-carboxyethylamino)-2-oxoethanesulfinate?
2-(2-carboxyethylamino)-2-oxoethanesulfinate has a molecular weight of 194.19 g/mol, XLogP of -1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylamino)-2-oxoethanesulfinate is sourced from PubChem (CID 84665927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).