(2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid

C4H9NO5S — CID 11229162

IUPAC(2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid
SMILESCOC(=O)[C@H](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)/t3-/m1/s1
InChIKeyATJKKHLWQIDEMZ-GSVOUGTGSA-N
MW183.18 g/mol
LogP-1.63
Rot. Bonds3

About (2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid

(2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid (PubChem CID 11229162) has the molecular formula C4H9NO5S and a molecular weight of 183.18 g/mol. Its IUPAC name is (2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid
PubChem CID11229162
Molecular FormulaC4H9NO5S
Molecular Weight183.18 g/mol
Exact Mass183.02
IUPAC Name(2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid
SMILESCOC(=O)[C@H](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)/t3-/m1/s1
InChIKeyATJKKHLWQIDEMZ-GSVOUGTGSA-N
XLogP-1.63
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid?
The IUPAC name of (2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid (CID 11229162) is (2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid?
The canonical SMILES for (2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid is COC(=O)[C@H](N)CS(=O)(=O)O.
What is the InChIKey of (2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid?
The InChIKey is ATJKKHLWQIDEMZ-GSVOUGTGSA-N. 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)/t3-/m1/s1.
What are the key properties of (2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid?
(2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid has a molecular weight of 183.18 g/mol, XLogP of -1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 11229162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).