(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid

C13H16O3S — CID 129362856

IUPAC(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
SMILESCC(=O)SC[C@@H](Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H16O3S/c1-9-3-5-11(6-4-9)7-12(13(15)16)8-17-10(2)14/h3-6,12H,7-8H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyCNHFDPSGYAQCJI-GFCCVEGCSA-N
MW252.33 g/mol
LogP2.52
Rot. Bonds5

About (2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid

(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid (PubChem CID 129362856) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
PubChem CID129362856
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
SMILESCC(=O)SC[C@@H](Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H16O3S/c1-9-3-5-11(6-4-9)7-12(13(15)16)8-17-10(2)14/h3-6,12H,7-8H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyCNHFDPSGYAQCJI-GFCCVEGCSA-N
XLogP2.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)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

(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 129363581
(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 125468039
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
CID 88629355
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
S-[3-[[(2R)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390713
S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390711
2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid
CID 19604203
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120680
2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
CID 79418377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid (CID 129362856) is (2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid is CC(=O)SC[C@@H](Cc1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid?
The InChIKey is CNHFDPSGYAQCJI-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-3-5-11(6-4-9)7-12(13(15)16)8-17-10(2)14/h3-6,12H,7-8H2,1-2H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid?
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid has a molecular weight of 252.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 129362856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).