2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid

C11H15NO2S — CID 3677650

IUPAC2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid
SMILESCc1ccc(CSCC(N)C(=O)O)cc1
InChIInChI=1S/C11H15NO2S/c1-8-2-4-9(5-3-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
InChIKeyQOAPFSZIUBUTNW-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.64
Rot. Bonds5

About 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid

2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid (PubChem CID 3677650) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid
PubChem CID3677650
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid
SMILESCc1ccc(CSCC(N)C(=O)O)cc1
InChIInChI=1S/C11H15NO2S/c1-8-2-4-9(5-3-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
InChIKeyQOAPFSZIUBUTNW-UHFFFAOYSA-N
XLogP1.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid (CID 3677650) is 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid is Cc1ccc(CSCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is QOAPFSZIUBUTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8-2-4-9(5-3-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid?
2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 225.31 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 3677650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).