2-amino-3-(4-methylsulfanylphenyl)propanoic acid

C10H13NO2S — CID 3938092

IUPAC2-amino-3-(4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C10H13NO2S/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChIKeyCYPJHFKIGWANKM-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.36
Rot. Bonds4

About 2-amino-3-(4-methylsulfanylphenyl)propanoic acid

2-amino-3-(4-methylsulfanylphenyl)propanoic acid (PubChem CID 3938092) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-amino-3-(4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-methylsulfanylphenyl)propanoic acid
PubChem CID3938092
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-amino-3-(4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C10H13NO2S/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChIKeyCYPJHFKIGWANKM-UHFFFAOYSA-N
XLogP1.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-(4-methylsulfanylphenyl)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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-methylsulfanylphenyl)propanoic acid (CID 3938092) is 2-amino-3-(4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-methylsulfanylphenyl)propanoic acid is CSc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-(4-methylsulfanylphenyl)propanoic acid?
The InChIKey is CYPJHFKIGWANKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-3-(4-methylsulfanylphenyl)propanoic acid?
2-amino-3-(4-methylsulfanylphenyl)propanoic acid has a molecular weight of 211.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 3938092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).