2-amino-3-methylbutanoic acid;sulfuric acid

C5H13NO6S — CID 23178150

IUPAC2-amino-3-methylbutanoic acid;sulfuric acid
SMILESCC(C)C(N)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C5H11NO2.H2O4S/c1-3(2)4(6)5(7)8;1-5(2,3)4/h3-4H,6H2,1-2H3,(H,7,8);(H2,1,2,3,4)
InChIKeySZRQQJBXGYFAOB-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.60
Rot. Bonds2

About 2-amino-3-methylbutanoic acid;sulfuric acid

2-amino-3-methylbutanoic acid;sulfuric acid (PubChem CID 23178150) has the molecular formula C5H13NO6S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-amino-3-methylbutanoic acid;sulfuric acid.

Molecular Properties

Compound Name2-amino-3-methylbutanoic acid;sulfuric acid
PubChem CID23178150
Molecular FormulaC5H13NO6S
Molecular Weight215.23 g/mol
Exact Mass215.05
IUPAC Name2-amino-3-methylbutanoic acid;sulfuric acid
SMILESCC(C)C(N)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C5H11NO2.H2O4S/c1-3(2)4(6)5(7)8;1-5(2,3)4/h3-4H,6H2,1-2H3,(H,7,8);(H2,1,2,3,4)
InChIKeySZRQQJBXGYFAOB-UHFFFAOYSA-N
XLogP-0.60
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.60
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 2-amino-3-methylbutanoic acid;sulfuric acid?
The IUPAC name of 2-amino-3-methylbutanoic acid;sulfuric acid (CID 23178150) is 2-amino-3-methylbutanoic acid;sulfuric acid.
What is the SMILES notation for 2-amino-3-methylbutanoic acid;sulfuric acid?
The canonical SMILES for 2-amino-3-methylbutanoic acid;sulfuric acid is CC(C)C(N)C(=O)O.O=S(=O)(O)O.
What is the InChIKey of 2-amino-3-methylbutanoic acid;sulfuric acid?
The InChIKey is SZRQQJBXGYFAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.H2O4S/c1-3(2)4(6)5(7)8;1-5(2,3)4/h3-4H,6H2,1-2H3,(H,7,8);(H2,1,2,3,4).
What are the key properties of 2-amino-3-methylbutanoic acid;sulfuric acid?
2-amino-3-methylbutanoic acid;sulfuric acid has a molecular weight of 215.23 g/mol, XLogP of -0.60, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbutanoic acid;sulfuric acid is sourced from PubChem (CID 23178150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).