2-amino-3-methoxy-3-oxopropane-1-sulfonate

C4H8NO5S- — CID 58300503

IUPAC2-amino-3-methoxy-3-oxopropane-1-sulfonate
SMILESCOC(=O)C(N)CS(=O)(=O)[O-]
InChIInChI=1S/C4H9NO5S/c1-10-4(6)3(5)2-11(7,8)9/h3H,2,5H2,1H3,(H,7,8,9)/p-1
InChIKeyATJKKHLWQIDEMZ-UHFFFAOYSA-M
MW182.18 g/mol
LogP-1.97
Rot. Bonds3

About 2-amino-3-methoxy-3-oxopropane-1-sulfonate

2-amino-3-methoxy-3-oxopropane-1-sulfonate (PubChem CID 58300503) has the molecular formula C4H8NO5S- and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-amino-3-methoxy-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Name2-amino-3-methoxy-3-oxopropane-1-sulfonate
PubChem CID58300503
Molecular FormulaC4H8NO5S-
Molecular Weight182.18 g/mol
Exact Mass182.01
IUPAC Name2-amino-3-methoxy-3-oxopropane-1-sulfonate
SMILESCOC(=O)C(N)CS(=O)(=O)[O-]
InChIInChI=1S/C4H9NO5S/c1-10-4(6)3(5)2-11(7,8)9/h3H,2,5H2,1H3,(H,7,8,9)/p-1
InChIKeyATJKKHLWQIDEMZ-UHFFFAOYSA-M
XLogP-1.97
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-amino-3-methoxy-3-oxopropane-1-sulfonate?
The IUPAC name of 2-amino-3-methoxy-3-oxopropane-1-sulfonate (CID 58300503) is 2-amino-3-methoxy-3-oxopropane-1-sulfonate.
What is the SMILES notation for 2-amino-3-methoxy-3-oxopropane-1-sulfonate?
The canonical SMILES for 2-amino-3-methoxy-3-oxopropane-1-sulfonate is COC(=O)C(N)CS(=O)(=O)[O-].
What is the InChIKey of 2-amino-3-methoxy-3-oxopropane-1-sulfonate?
The InChIKey is ATJKKHLWQIDEMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO5S/c1-10-4(6)3(5)2-11(7,8)9/h3H,2,5H2,1H3,(H,7,8,9)/p-1.
What are the key properties of 2-amino-3-methoxy-3-oxopropane-1-sulfonate?
2-amino-3-methoxy-3-oxopropane-1-sulfonate has a molecular weight of 182.18 g/mol, XLogP of -1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-3-oxopropane-1-sulfonate is sourced from PubChem (CID 58300503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).