calcium 3-(3-methylbutanoylamino)propane-1-sulfonate

C8H16CaNO4S+ — CID 21180951

IUPACcalcium 3-(3-methylbutanoylamino)propane-1-sulfonate
SMILESCC(C)CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C8H17NO4S.Ca/c1-7(2)6-8(10)9-4-3-5-14(11,12)13;/h7H,3-6H2,1-2H3,(H,9,10)(H,11,12,13);/q;+2/p-1
InChIKeyCJONRUDWVLURNE-UHFFFAOYSA-M
MW262.36 g/mol
LogP-0.30
Rot. Bonds6

About calcium 3-(3-methylbutanoylamino)propane-1-sulfonate

calcium 3-(3-methylbutanoylamino)propane-1-sulfonate (PubChem CID 21180951) has the molecular formula C8H16CaNO4S+ and a molecular weight of 262.36 g/mol. Its IUPAC name is calcium 3-(3-methylbutanoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namecalcium 3-(3-methylbutanoylamino)propane-1-sulfonate
PubChem CID21180951
Molecular FormulaC8H16CaNO4S+
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Namecalcium 3-(3-methylbutanoylamino)propane-1-sulfonate
SMILESCC(C)CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C8H17NO4S.Ca/c1-7(2)6-8(10)9-4-3-5-14(11,12)13;/h7H,3-6H2,1-2H3,(H,9,10)(H,11,12,13);/q;+2/p-1
InChIKeyCJONRUDWVLURNE-UHFFFAOYSA-M
XLogP-0.30
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[6-(3-methylbutanoylamino)hexyl]butanamide
CID 3609868
calcium 3-acetamidopropane-1-sulfonate
CID 21123437
N-(3-aminopropyl)-3-methylbutanamide
CID 23588483
N-(4-chloropentyl)-3-methylbutanamide
CID 106129611
4-acetamidobutane-1-sulfonate
CID 21045154
3-methyl-N-(4-oxobutyl)butanamide;yttrium
CID 140577553
3-methyl-N-(10-oxoundecyl)butanamide
CID 167541538
N-[3-(cyclopropylamino)propyl]-3-methylbutanamide
CID 43596351
potassium 3-(but-2-enoylamino)propane-1-sulfonate
CID 141499458
N-[2-(butanoylamino)ethyl]-3-methylbutanamide
CID 108570913
3-methyl-N-(4-methyl-3-oxopentyl)butanamide
CID 153392843
3-methyl-N-[2-[2-[2-[2-(3-methylbutanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 166662987

Frequently Asked Questions

What is the IUPAC name of calcium 3-(3-methylbutanoylamino)propane-1-sulfonate?
The IUPAC name of calcium 3-(3-methylbutanoylamino)propane-1-sulfonate (CID 21180951) is calcium 3-(3-methylbutanoylamino)propane-1-sulfonate.
What is the SMILES notation for calcium 3-(3-methylbutanoylamino)propane-1-sulfonate?
The canonical SMILES for calcium 3-(3-methylbutanoylamino)propane-1-sulfonate is CC(C)CC(=O)NCCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium 3-(3-methylbutanoylamino)propane-1-sulfonate?
The InChIKey is CJONRUDWVLURNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO4S.Ca/c1-7(2)6-8(10)9-4-3-5-14(11,12)13;/h7H,3-6H2,1-2H3,(H,9,10)(H,11,12,13);/q;+2/p-1.
What are the key properties of calcium 3-(3-methylbutanoylamino)propane-1-sulfonate?
calcium 3-(3-methylbutanoylamino)propane-1-sulfonate has a molecular weight of 262.36 g/mol, XLogP of -0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3-(3-methylbutanoylamino)propane-1-sulfonate is sourced from PubChem (CID 21180951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).