6-amino-5-methyl-6-oxohexane-3-sulfonic acid

C7H15NO4S — CID 90073176

IUPAC6-amino-5-methyl-6-oxohexane-3-sulfonic acid
SMILESCCC(CC(C)C(N)=O)S(=O)(=O)O
InChIInChI=1S/C7H15NO4S/c1-3-6(13(10,11)12)4-5(2)7(8)9/h5-6H,3-4H2,1-2H3,(H2,8,9)(H,10,11,12)
InChIKeySQUWNHDACALSEE-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.16
Rot. Bonds5

About 6-amino-5-methyl-6-oxohexane-3-sulfonic acid

6-amino-5-methyl-6-oxohexane-3-sulfonic acid (PubChem CID 90073176) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 6-amino-5-methyl-6-oxohexane-3-sulfonic acid.

Molecular Properties

Compound Name6-amino-5-methyl-6-oxohexane-3-sulfonic acid
PubChem CID90073176
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name6-amino-5-methyl-6-oxohexane-3-sulfonic acid
SMILESCCC(CC(C)C(N)=O)S(=O)(=O)O
InChIInChI=1S/C7H15NO4S/c1-3-6(13(10,11)12)4-5(2)7(8)9/h5-6H,3-4H2,1-2H3,(H2,8,9)(H,10,11,12)
InChIKeySQUWNHDACALSEE-UHFFFAOYSA-N
XLogP0.16
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxamide
CID 89449425
methane;2-methylbutanamide
CID 158835184
5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932
heptane-1,3,5-trisulfonic acid
CID 59142045
5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid
CID 174719031
(2S)-2-methyl-3-methylsulfonylpropanamide
CID 57086977
2-methylbutanamide;oxaldehyde
CID 90898555
calcium;hydride;3-sulfopentanoic acid
CID 174879904
4,4-diethoxy-2-methylbutanamide
CID 90312844
2,5-diamino-4-methyl-5-oxopentanoic acid
CID 19418247
(2R)-2,5-diamino-4-methyl-5-oxopentanoic acid
CID 87695522
(2R)-butane-2-sulfonic acid
CID 46398806

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methyl-6-oxohexane-3-sulfonic acid?
The IUPAC name of 6-amino-5-methyl-6-oxohexane-3-sulfonic acid (CID 90073176) is 6-amino-5-methyl-6-oxohexane-3-sulfonic acid.
What is the SMILES notation for 6-amino-5-methyl-6-oxohexane-3-sulfonic acid?
The canonical SMILES for 6-amino-5-methyl-6-oxohexane-3-sulfonic acid is CCC(CC(C)C(N)=O)S(=O)(=O)O.
What is the InChIKey of 6-amino-5-methyl-6-oxohexane-3-sulfonic acid?
The InChIKey is SQUWNHDACALSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-3-6(13(10,11)12)4-5(2)7(8)9/h5-6H,3-4H2,1-2H3,(H2,8,9)(H,10,11,12).
What are the key properties of 6-amino-5-methyl-6-oxohexane-3-sulfonic acid?
6-amino-5-methyl-6-oxohexane-3-sulfonic acid has a molecular weight of 209.27 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methyl-6-oxohexane-3-sulfonic acid is sourced from PubChem (CID 90073176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).