3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid

C11H25NO3S — CID 11976760

IUPAC3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid
SMILESCC(C)CCCC(C)NCCCS(=O)(=O)O
InChIInChI=1S/C11H25NO3S/c1-10(2)6-4-7-11(3)12-8-5-9-16(13,14)15/h10-12H,4-9H2,1-3H3,(H,13,14,15)
InChIKeyNROZPIQPDHBARE-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.07
Rot. Bonds9

About 3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid

3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid (PubChem CID 11976760) has the molecular formula C11H25NO3S and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid
PubChem CID11976760
Molecular FormulaC11H25NO3S
Molecular Weight251.39 g/mol
Exact Mass251.16
IUPAC Name3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid
SMILESCC(C)CCCC(C)NCCCS(=O)(=O)O
InChIInChI=1S/C11H25NO3S/c1-10(2)6-4-7-11(3)12-8-5-9-16(13,14)15/h10-12H,4-9H2,1-3H3,(H,13,14,15)
InChIKeyNROZPIQPDHBARE-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.07
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-(6-methylheptan-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid (CID 11976760) is 3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid is CC(C)CCCC(C)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid?
The InChIKey is NROZPIQPDHBARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO3S/c1-10(2)6-4-7-11(3)12-8-5-9-16(13,14)15/h10-12H,4-9H2,1-3H3,(H,13,14,15).
What are the key properties of 3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid?
3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid has a molecular weight of 251.39 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylheptan-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11976760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).