(2S)-2-anilino-4-methylsulfanylbutanoic acid

C11H15NO2S — CID 15383886

IUPAC(2S)-2-anilino-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-15-8-7-10(11(13)14)12-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyVUHRUVQRMYDUOI-JTQLQIEISA-N
MW225.31 g/mol
LogP2.30
Rot. Bonds6

About (2S)-2-anilino-4-methylsulfanylbutanoic acid

(2S)-2-anilino-4-methylsulfanylbutanoic acid (PubChem CID 15383886) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (2S)-2-anilino-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-anilino-4-methylsulfanylbutanoic acid
PubChem CID15383886
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(2S)-2-anilino-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-15-8-7-10(11(13)14)12-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyVUHRUVQRMYDUOI-JTQLQIEISA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-anilino-4-methylsulfanylbutanoic acid (CID 15383886) is (2S)-2-anilino-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-anilino-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-anilino-4-methylsulfanylbutanoic acid is CSCC[C@H](Nc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-anilino-4-methylsulfanylbutanoic acid?
The InChIKey is VUHRUVQRMYDUOI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO2S/c1-15-8-7-10(11(13)14)12-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-anilino-4-methylsulfanylbutanoic acid?
(2S)-2-anilino-4-methylsulfanylbutanoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 15383886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).