zinc 3-(2-methylpropanoylamino)propane-1-sulfonate

C7H14NO4SZn+ — CID 18671115

IUPACzinc 3-(2-methylpropanoylamino)propane-1-sulfonate
SMILESCC(C)C(=O)NCCCS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/C7H15NO4S.Zn/c1-6(2)7(9)8-4-3-5-13(10,11)12;/h6H,3-5H2,1-2H3,(H,8,9)(H,10,11,12);/q;+2/p-1
InChIKeyMVRLCNXJANDWSK-UHFFFAOYSA-M
MW273.65 g/mol
LogP-0.31
Rot. Bonds5

About zinc 3-(2-methylpropanoylamino)propane-1-sulfonate

zinc 3-(2-methylpropanoylamino)propane-1-sulfonate (PubChem CID 18671115) has the molecular formula C7H14NO4SZn+ and a molecular weight of 273.65 g/mol. Its IUPAC name is zinc 3-(2-methylpropanoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namezinc 3-(2-methylpropanoylamino)propane-1-sulfonate
PubChem CID18671115
Molecular FormulaC7H14NO4SZn+
Molecular Weight273.65 g/mol
Exact Mass271.99
IUPAC Namezinc 3-(2-methylpropanoylamino)propane-1-sulfonate
SMILESCC(C)C(=O)NCCCS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/C7H15NO4S.Zn/c1-6(2)7(9)8-4-3-5-13(10,11)12;/h6H,3-5H2,1-2H3,(H,8,9)(H,10,11,12);/q;+2/p-1
InChIKeyMVRLCNXJANDWSK-UHFFFAOYSA-M
XLogP-0.31
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.65
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc 3-(2-methylpropanoylamino)propane-1-sulfonate?
The IUPAC name of zinc 3-(2-methylpropanoylamino)propane-1-sulfonate (CID 18671115) is zinc 3-(2-methylpropanoylamino)propane-1-sulfonate.
What is the SMILES notation for zinc 3-(2-methylpropanoylamino)propane-1-sulfonate?
The canonical SMILES for zinc 3-(2-methylpropanoylamino)propane-1-sulfonate is CC(C)C(=O)NCCCS(=O)(=O)[O-].[Zn+2].
What is the InChIKey of zinc 3-(2-methylpropanoylamino)propane-1-sulfonate?
The InChIKey is MVRLCNXJANDWSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO4S.Zn/c1-6(2)7(9)8-4-3-5-13(10,11)12;/h6H,3-5H2,1-2H3,(H,8,9)(H,10,11,12);/q;+2/p-1.
What are the key properties of zinc 3-(2-methylpropanoylamino)propane-1-sulfonate?
zinc 3-(2-methylpropanoylamino)propane-1-sulfonate has a molecular weight of 273.65 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3-(2-methylpropanoylamino)propane-1-sulfonate is sourced from PubChem (CID 18671115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).