3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid

C11H15NO2S — CID 117034735

IUPAC3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(SC(N)CC(=O)O)c(C)c1
InChIInChI=1S/C11H15NO2S/c1-7-3-4-9(8(2)5-7)15-10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeySBYSZXLENQAKMW-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.16
Rot. Bonds4

About 3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid

3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid (PubChem CID 117034735) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
PubChem CID117034735
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(SC(N)CC(=O)O)c(C)c1
InChIInChI=1S/C11H15NO2S/c1-7-3-4-9(8(2)5-7)15-10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeySBYSZXLENQAKMW-UHFFFAOYSA-N
XLogP2.16
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(2,4-dimethylphenyl)sulfanylethanol
CID 117034623
3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid
CID 116942779
3-(2-amino-4-methylphenyl)sulfanylbutanoic acid
CID 14264292
ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
CID 60730907
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034749
(2S)-N-carbamoyl-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 2616394
3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 117034739
3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol
CID 114370095
4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid
CID 82778470
3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid
CID 117034731
1-hydroxysulfanyl-2,4-dimethylbenzene
CID 117033827

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid (CID 117034735) is 3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid is Cc1ccc(SC(N)CC(=O)O)c(C)c1.
What is the InChIKey of 3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid?
The InChIKey is SBYSZXLENQAKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7-3-4-9(8(2)5-7)15-10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid?
3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 117034735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).