3-aminobutanoic acid;sulfuric acid

C4H11NO6S — CID 87064286

IUPAC3-aminobutanoic acid;sulfuric acid
SMILESCC(N)CC(=O)O.O=S(=O)(O)O
InChIInChI=1S/C4H9NO2.H2O4S/c1-3(5)2-4(6)7;1-5(2,3)4/h3H,2,5H2,1H3,(H,6,7);(H2,1,2,3,4)
InChIKeyAGUYHBVJASKOBF-UHFFFAOYSA-N
MW201.20 g/mol
LogP-0.84
Rot. Bonds2

About 3-aminobutanoic acid;sulfuric acid

3-aminobutanoic acid;sulfuric acid (PubChem CID 87064286) has the molecular formula C4H11NO6S and a molecular weight of 201.20 g/mol. Its IUPAC name is 3-aminobutanoic acid;sulfuric acid.

Molecular Properties

Compound Name3-aminobutanoic acid;sulfuric acid
PubChem CID87064286
Molecular FormulaC4H11NO6S
Molecular Weight201.20 g/mol
Exact Mass201.03
IUPAC Name3-aminobutanoic acid;sulfuric acid
SMILESCC(N)CC(=O)O.O=S(=O)(O)O
InChIInChI=1S/C4H9NO2.H2O4S/c1-3(5)2-4(6)7;1-5(2,3)4/h3H,2,5H2,1H3,(H,6,7);(H2,1,2,3,4)
InChIKeyAGUYHBVJASKOBF-UHFFFAOYSA-N
XLogP-0.84
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
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 3-aminobutanoic acid;sulfuric acid?
The IUPAC name of 3-aminobutanoic acid;sulfuric acid (CID 87064286) is 3-aminobutanoic acid;sulfuric acid.
What is the SMILES notation for 3-aminobutanoic acid;sulfuric acid?
The canonical SMILES for 3-aminobutanoic acid;sulfuric acid is CC(N)CC(=O)O.O=S(=O)(O)O.
What is the InChIKey of 3-aminobutanoic acid;sulfuric acid?
The InChIKey is AGUYHBVJASKOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.H2O4S/c1-3(5)2-4(6)7;1-5(2,3)4/h3H,2,5H2,1H3,(H,6,7);(H2,1,2,3,4).
What are the key properties of 3-aminobutanoic acid;sulfuric acid?
3-aminobutanoic acid;sulfuric acid has a molecular weight of 201.20 g/mol, XLogP of -0.84, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobutanoic acid;sulfuric acid is sourced from PubChem (CID 87064286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).