3-(3-methylbutylamino)propane-1-sulfonic acid

C8H19NO3S — CID 11195153

IUPAC3-(3-methylbutylamino)propane-1-sulfonic acid
SMILESCC(C)CCNCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-8(2)4-6-9-5-3-7-13(10,11)12/h8-9H,3-7H2,1-2H3,(H,10,11,12)
InChIKeyMNLSOJWQCPOBQP-UHFFFAOYSA-N
MW209.31 g/mol
LogP0.90
Rot. Bonds7

About 3-(3-methylbutylamino)propane-1-sulfonic acid

3-(3-methylbutylamino)propane-1-sulfonic acid (PubChem CID 11195153) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-(3-methylbutylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-methylbutylamino)propane-1-sulfonic acid
PubChem CID11195153
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name3-(3-methylbutylamino)propane-1-sulfonic acid
SMILESCC(C)CCNCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-8(2)4-6-9-5-3-7-13(10,11)12/h8-9H,3-7H2,1-2H3,(H,10,11,12)
InChIKeyMNLSOJWQCPOBQP-UHFFFAOYSA-N
XLogP0.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.90
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-(3-methylbutylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(3-methylbutylamino)propane-1-sulfonic acid (CID 11195153) is 3-(3-methylbutylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-methylbutylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-methylbutylamino)propane-1-sulfonic acid is CC(C)CCNCCCS(=O)(=O)O.
What is the InChIKey of 3-(3-methylbutylamino)propane-1-sulfonic acid?
The InChIKey is MNLSOJWQCPOBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-8(2)4-6-9-5-3-7-13(10,11)12/h8-9H,3-7H2,1-2H3,(H,10,11,12).
What are the key properties of 3-(3-methylbutylamino)propane-1-sulfonic acid?
3-(3-methylbutylamino)propane-1-sulfonic acid has a molecular weight of 209.31 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11195153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).