2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid

C10H19NO4S — CID 107753296

IUPAC2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
SMILESCCC(C)CS(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-4-7(2)5-16(15)6-9(10(13)14)11-8(3)12/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyOATVBPMFWCCODX-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.37
Rot. Bonds7

About 2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid

2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid (PubChem CID 107753296) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
PubChem CID107753296
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
SMILESCCC(C)CS(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-4-7(2)5-16(15)6-9(10(13)14)11-8(3)12/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyOATVBPMFWCCODX-UHFFFAOYSA-N
XLogP0.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-3-butan-2-ylsulfinylpropanoic acid
CID 64583711
(2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid
CID 114000131
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid
CID 107768730
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
CID 107768624
(2R)-2-acetamido-3-(3-amino-3-oxopropyl)sulfinylpropanoic acid
CID 107775462
(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid
CID 114000114
2-acetamido-3-(difluoromethylsulfinyl)propanoic acid
CID 107768785
2-acetamidobutanoic acid;ethane;methanol
CID 143023346

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid (CID 107753296) is 2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid is CCC(C)CS(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid?
The InChIKey is OATVBPMFWCCODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-4-7(2)5-16(15)6-9(10(13)14)11-8(3)12/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid?
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid is sourced from PubChem (CID 107753296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).