4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid

C11H21NO5S — CID 60826286

IUPAC4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)CCS(C)(=O)=O
InChIInChI=1S/C11H21NO5S/c1-9(2)12(7-4-5-11(14)15)10(13)6-8-18(3,16)17/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyBWZTTYYYGYBZST-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.52
Rot. Bonds8

About 4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid

4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid (PubChem CID 60826286) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid
PubChem CID60826286
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)CCS(C)(=O)=O
InChIInChI=1S/C11H21NO5S/c1-9(2)12(7-4-5-11(14)15)10(13)6-8-18(3,16)17/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyBWZTTYYYGYBZST-UHFFFAOYSA-N
XLogP0.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-methylsulfonylpropanoyl(propan-2-yl)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 4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid (CID 60826286) is 4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)CCS(C)(=O)=O.
What is the InChIKey of 4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid?
The InChIKey is BWZTTYYYGYBZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-9(2)12(7-4-5-11(14)15)10(13)6-8-18(3,16)17/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid?
4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid has a molecular weight of 279.36 g/mol, XLogP of 0.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methylsulfonylpropanoyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 60826286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).