4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid

C11H21NO6S — CID 139988976

IUPAC4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid
SMILESCC(C)COS(=O)(=O)CCN(C)C(=O)CCC(=O)O
InChIInChI=1S/C11H21NO6S/c1-9(2)8-18-19(16,17)7-6-12(3)10(13)4-5-11(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyDVPOZPOIHWHDNA-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.31
Rot. Bonds9

About 4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid

4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 139988976) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID139988976
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid
SMILESCC(C)COS(=O)(=O)CCN(C)C(=O)CCC(=O)O
InChIInChI=1S/C11H21NO6S/c1-9(2)8-18-19(16,17)7-6-12(3)10(13)4-5-11(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyDVPOZPOIHWHDNA-UHFFFAOYSA-N
XLogP0.31
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid (CID 139988976) is 4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid is CC(C)COS(=O)(=O)CCN(C)C(=O)CCC(=O)O.
What is the InChIKey of 4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is DVPOZPOIHWHDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-9(2)8-18-19(16,17)7-6-12(3)10(13)4-5-11(14)15/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid?
4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 295.36 g/mol, XLogP of 0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139988976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).