2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid

C12H15NO3S2 — CID 21322489

IUPAC2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
SMILESCSc1ccc(SCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C12H15NO3S2/c1-8(14)13-11(12(15)16)7-18-10-5-3-9(17-2)4-6-10/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCULUJBDWPBSYMJ-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.09
Rot. Bonds6

About 2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid

2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid (PubChem CID 21322489) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
PubChem CID21322489
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
SMILESCSc1ccc(SCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C12H15NO3S2/c1-8(14)13-11(12(15)16)7-18-10-5-3-9(17-2)4-6-10/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCULUJBDWPBSYMJ-UHFFFAOYSA-N
XLogP2.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic 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-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 107768491
2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
CID 79149694
2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid
CID 65441613
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
CID 107768410
2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid
CID 153162387
2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
CID 64581096
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid (CID 21322489) is 2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid is CSc1ccc(SCC(NC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid?
The InChIKey is CULUJBDWPBSYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-8(14)13-11(12(15)16)7-18-10-5-3-9(17-2)4-6-10/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid?
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid has a molecular weight of 285.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 21322489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).