3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid

C8H19NO3S — CID 11447140

IUPAC3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid
SMILESCCC(C)(C)NCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-4-8(2,3)9-6-5-7-13(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12)
InChIKeySZRKEGMPNCFZAP-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.04
Rot. Bonds6

About 3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid

3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid (PubChem CID 11447140) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid
PubChem CID11447140
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid
SMILESCCC(C)(C)NCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-4-8(2,3)9-6-5-7-13(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12)
InChIKeySZRKEGMPNCFZAP-UHFFFAOYSA-N
XLogP1.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid (CID 11447140) is 3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid is CCC(C)(C)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid?
The InChIKey is SZRKEGMPNCFZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-4-8(2,3)9-6-5-7-13(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12).
What are the key properties of 3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid?
3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid has a molecular weight of 209.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutan-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11447140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).