2-acetamido-3-sulfopropanoic acid

C5H9NO6S — CID 23453153

IUPAC2-acetamido-3-sulfopropanoic acid
SMILESCC(=O)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H9NO6S/c1-3(7)6-4(5(8)9)2-13(10,11)12/h4H,2H2,1H3,(H,6,7)(H,8,9)(H,10,11,12)
InChIKeyJOOZPRJIUKWLDM-UHFFFAOYSA-N
MW211.19 g/mol
LogP-1.54
Rot. Bonds4

About 2-acetamido-3-sulfopropanoic acid

2-acetamido-3-sulfopropanoic acid (PubChem CID 23453153) has the molecular formula C5H9NO6S and a molecular weight of 211.19 g/mol. Its IUPAC name is 2-acetamido-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-sulfopropanoic acid
PubChem CID23453153
Molecular FormulaC5H9NO6S
Molecular Weight211.19 g/mol
Exact Mass211.02
IUPAC Name2-acetamido-3-sulfopropanoic acid
SMILESCC(=O)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H9NO6S/c1-3(7)6-4(5(8)9)2-13(10,11)12/h4H,2H2,1H3,(H,6,7)(H,8,9)(H,10,11,12)
InChIKeyJOOZPRJIUKWLDM-UHFFFAOYSA-N
XLogP-1.54
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 5-1.54
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 2-acetamido-3-sulfopropanoic acid?
The IUPAC name of 2-acetamido-3-sulfopropanoic acid (CID 23453153) is 2-acetamido-3-sulfopropanoic acid.
What is the SMILES notation for 2-acetamido-3-sulfopropanoic acid?
The canonical SMILES for 2-acetamido-3-sulfopropanoic acid is CC(=O)NC(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-3-sulfopropanoic acid?
The InChIKey is JOOZPRJIUKWLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO6S/c1-3(7)6-4(5(8)9)2-13(10,11)12/h4H,2H2,1H3,(H,6,7)(H,8,9)(H,10,11,12).
What are the key properties of 2-acetamido-3-sulfopropanoic acid?
2-acetamido-3-sulfopropanoic acid has a molecular weight of 211.19 g/mol, XLogP of -1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-sulfopropanoic acid is sourced from PubChem (CID 23453153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).