5-amino-3,3,5-trimethyl-2-sulfohexanoic acid

C9H19NO5S — CID 129196555

IUPAC5-amino-3,3,5-trimethyl-2-sulfohexanoic acid
SMILESCC(C)(N)CC(C)(C)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H19NO5S/c1-8(2,5-9(3,4)10)6(7(11)12)16(13,14)15/h6H,5,10H2,1-4H3,(H,11,12)(H,13,14,15)
InChIKeyCTMSWIFYCYUNDL-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.48
Rot. Bonds5

About 5-amino-3,3,5-trimethyl-2-sulfohexanoic acid

5-amino-3,3,5-trimethyl-2-sulfohexanoic acid (PubChem CID 129196555) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is 5-amino-3,3,5-trimethyl-2-sulfohexanoic acid.

Molecular Properties

Compound Name5-amino-3,3,5-trimethyl-2-sulfohexanoic acid
PubChem CID129196555
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name5-amino-3,3,5-trimethyl-2-sulfohexanoic acid
SMILESCC(C)(N)CC(C)(C)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H19NO5S/c1-8(2,5-9(3,4)10)6(7(11)12)16(13,14)15/h6H,5,10H2,1-4H3,(H,11,12)(H,13,14,15)
InChIKeyCTMSWIFYCYUNDL-UHFFFAOYSA-N
XLogP0.48
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3,3,5-trimethyl-2-sulfohexanoic acid?
The IUPAC name of 5-amino-3,3,5-trimethyl-2-sulfohexanoic acid (CID 129196555) is 5-amino-3,3,5-trimethyl-2-sulfohexanoic acid.
What is the SMILES notation for 5-amino-3,3,5-trimethyl-2-sulfohexanoic acid?
The canonical SMILES for 5-amino-3,3,5-trimethyl-2-sulfohexanoic acid is CC(C)(N)CC(C)(C)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 5-amino-3,3,5-trimethyl-2-sulfohexanoic acid?
The InChIKey is CTMSWIFYCYUNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-8(2,5-9(3,4)10)6(7(11)12)16(13,14)15/h6H,5,10H2,1-4H3,(H,11,12)(H,13,14,15).
What are the key properties of 5-amino-3,3,5-trimethyl-2-sulfohexanoic acid?
5-amino-3,3,5-trimethyl-2-sulfohexanoic acid has a molecular weight of 253.32 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,3,5-trimethyl-2-sulfohexanoic acid is sourced from PubChem (CID 129196555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).