3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid

C9H19NO3S — CID 11976876

IUPAC3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid
SMILESC=CCC(C)(C)NCCCS(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-4-6-9(2,3)10-7-5-8-14(11,12)13/h4,10H,1,5-8H2,2-3H3,(H,11,12,13)
InChIKeyHLAJTNZYGXYIRG-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.21
Rot. Bonds7

About 3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid

3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid (PubChem CID 11976876) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid
PubChem CID11976876
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid
SMILESC=CCC(C)(C)NCCCS(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-4-6-9(2,3)10-7-5-8-14(11,12)13/h4,10H,1,5-8H2,2-3H3,(H,11,12,13)
InChIKeyHLAJTNZYGXYIRG-UHFFFAOYSA-N
XLogP1.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methylpent-4-en-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid (CID 11976876) is 3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid is C=CCC(C)(C)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid?
The InChIKey is HLAJTNZYGXYIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-4-6-9(2,3)10-7-5-8-14(11,12)13/h4,10H,1,5-8H2,2-3H3,(H,11,12,13).
What are the key properties of 3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid?
3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpent-4-en-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11976876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).