3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid

C11H22N2O5S — CID 55123050

IUPAC3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid
SMILESCCN(C(=O)NCCCS(C)(=O)=O)C(C)CC(=O)O
InChIInChI=1S/C11H22N2O5S/c1-4-13(9(2)8-10(14)15)11(16)12-6-5-7-19(3,17)18/h9H,4-8H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyABDVIDFVTLTSHA-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.32
Rot. Bonds8

About 3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid

3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid (PubChem CID 55123050) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid
PubChem CID55123050
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid
SMILESCCN(C(=O)NCCCS(C)(=O)=O)C(C)CC(=O)O
InChIInChI=1S/C11H22N2O5S/c1-4-13(9(2)8-10(14)15)11(16)12-6-5-7-19(3,17)18/h9H,4-8H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyABDVIDFVTLTSHA-UHFFFAOYSA-N
XLogP0.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid (CID 55123050) is 3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid is CCN(C(=O)NCCCS(C)(=O)=O)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid?
The InChIKey is ABDVIDFVTLTSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-4-13(9(2)8-10(14)15)11(16)12-6-5-7-19(3,17)18/h9H,4-8H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid?
3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid has a molecular weight of 294.37 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid is sourced from PubChem (CID 55123050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).