4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid

C11H20N2O7S — CID 170404254

IUPAC4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid
SMILESCC(=O)C(NS(=O)(=O)NC(=O)OCCCC(=O)O)C(C)C
InChIInChI=1S/C11H20N2O7S/c1-7(2)10(8(3)14)12-21(18,19)13-11(17)20-6-4-5-9(15)16/h7,10,12H,4-6H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyUJKBERWWEAKHRK-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.03
Rot. Bonds9

About 4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid

4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid (PubChem CID 170404254) has the molecular formula C11H20N2O7S and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid
PubChem CID170404254
Molecular FormulaC11H20N2O7S
Molecular Weight324.36 g/mol
Exact Mass324.10
IUPAC Name4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid
SMILESCC(=O)C(NS(=O)(=O)NC(=O)OCCCC(=O)O)C(C)C
InChIInChI=1S/C11H20N2O7S/c1-7(2)10(8(3)14)12-21(18,19)13-11(17)20-6-4-5-9(15)16/h7,10,12H,4-6H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyUJKBERWWEAKHRK-UHFFFAOYSA-N
XLogP0.03
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid?
The IUPAC name of 4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid (CID 170404254) is 4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid?
The canonical SMILES for 4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid is CC(=O)C(NS(=O)(=O)NC(=O)OCCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid?
The InChIKey is UJKBERWWEAKHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O7S/c1-7(2)10(8(3)14)12-21(18,19)13-11(17)20-6-4-5-9(15)16/h7,10,12H,4-6H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid?
4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid has a molecular weight of 324.36 g/mol, XLogP of 0.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid is sourced from PubChem (CID 170404254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).