3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid

C16H17NO2S — CID 79142191

IUPAC3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid
SMILESCc1ccc(N)c(SCC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H17NO2S/c1-11-7-8-14(17)15(9-11)20-10-13(16(18)19)12-5-3-2-4-6-12/h2-9,13H,10,17H2,1H3,(H,18,19)
InChIKeySEAORXFHSMAIHO-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.54
Rot. Bonds5

About 3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid

3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid (PubChem CID 79142191) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid
PubChem CID79142191
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid
SMILESCc1ccc(N)c(SCC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H17NO2S/c1-11-7-8-14(17)15(9-11)20-10-13(16(18)19)12-5-3-2-4-6-12/h2-9,13H,10,17H2,1H3,(H,18,19)
InChIKeySEAORXFHSMAIHO-UHFFFAOYSA-N
XLogP3.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic 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-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid
CID 79532878
3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid
CID 64565605
2-(2-amino-5-methylphenyl)sulfanylacetamide
CID 79142056
2-(2,2-difluoroethylsulfanyl)-4-methylaniline
CID 79142218
2-(2-amino-5-methylphenyl)sulfanyl-N-benzyl-N-methylacetamide
CID 79128287
3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid
CID 79148110
2-(2-amino-5-methylphenyl)sulfanyl-1-(3-methoxyphenyl)ethanol
CID 81134479
2-(2-amino-5-methylphenyl)sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 79126919
N-[2-(2-amino-5-methylphenyl)sulfanylethyl]acetamide
CID 79142236
3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
CID 64567658
2-(2-amino-5-methylphenyl)sulfanyl-N-ethylacetamide
CID 79142549
2-(2-amino-5-methylphenyl)sulfanyl-N-(2-bromophenyl)acetamide
CID 79143132

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid?
The IUPAC name of 3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid (CID 79142191) is 3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid is Cc1ccc(N)c(SCC(C(=O)O)c2ccccc2)c1.
What is the InChIKey of 3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid?
The InChIKey is SEAORXFHSMAIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-7-8-14(17)15(9-11)20-10-13(16(18)19)12-5-3-2-4-6-12/h2-9,13H,10,17H2,1H3,(H,18,19).
What are the key properties of 3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid?
3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid has a molecular weight of 287.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid is sourced from PubChem (CID 79142191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).