3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid

C10H19NO5S — CID 166654456

IUPAC3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid
SMILESCC(C)(C=O)CCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C10H19NO5S/c1-10(2,8-12)5-4-9(13)11-6-3-7-17(14,15)16/h8H,3-7H2,1-2H3,(H,11,13)(H,14,15,16)
InChIKeyTVVYNIDKMKFEQI-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.39
Rot. Bonds8

About 3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid

3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid (PubChem CID 166654456) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid
PubChem CID166654456
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid
SMILESCC(C)(C=O)CCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C10H19NO5S/c1-10(2,8-12)5-4-9(13)11-6-3-7-17(14,15)16/h8H,3-7H2,1-2H3,(H,11,13)(H,14,15,16)
InChIKeyTVVYNIDKMKFEQI-UHFFFAOYSA-N
XLogP0.39
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271
3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid
CID 138712454
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874
3-(undec-10-enoylamino)propane-1-sulfonic acid
CID 101283812
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
N-(5,5-dimethylhexyl)-4,4-dimethylpentanamide
CID 59197749
N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid
CID 59745216

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid (CID 166654456) is 3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid is CC(C)(C=O)CCC(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid?
The InChIKey is TVVYNIDKMKFEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-10(2,8-12)5-4-9(13)11-6-3-7-17(14,15)16/h8H,3-7H2,1-2H3,(H,11,13)(H,14,15,16).
What are the key properties of 3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid?
3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid has a molecular weight of 265.33 g/mol, XLogP of 0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 166654456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).