3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid

C9H16O4S — CID 79630328

IUPAC3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid
SMILESCC(CC(=O)O)SCC(C)(C)C(=O)O
InChIInChI=1S/C9H16O4S/c1-6(4-7(10)11)14-5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyKRALCJBOYZMTEO-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.69
Rot. Bonds6

About 3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid

3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid (PubChem CID 79630328) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid
PubChem CID79630328
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid
SMILESCC(CC(=O)O)SCC(C)(C)C(=O)O
InChIInChI=1S/C9H16O4S/c1-6(4-7(10)11)14-5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyKRALCJBOYZMTEO-UHFFFAOYSA-N
XLogP1.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic 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

3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79628875
3-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66229438
3-(2-aminoethylsulfanyl)butanoic acid
CID 61320284
3-(3-aminobutylsulfanyl)butanoic acid
CID 66232789
3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid
CID 21388112
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid
CID 130639379
3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid
CID 66139179
2,2-dimethylpentanoic acid;3,4-dimethylpentanoic acid
CID 175526409
3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365
3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118362435
3-butan-2-ylsulfanyl-2,2-dimethylpropanehydrazide
CID 79631659
2-amino-2-methyl-3-(3-methylbutan-2-ylsulfanyl)propanoic acid
CID 107755772

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid (CID 79630328) is 3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid is CC(CC(=O)O)SCC(C)(C)C(=O)O.
What is the InChIKey of 3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid?
The InChIKey is KRALCJBOYZMTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-6(4-7(10)11)14-5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid?
3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid has a molecular weight of 220.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79630328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).