2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid

C12H17NO3S — CID 544967

IUPAC2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid
SMILESCOc1ccc(SCCNC(C)C(=O)O)cc1
InChIInChI=1S/C12H17NO3S/c1-9(12(14)15)13-7-8-17-11-5-3-10(16-2)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKeyWEJTUTIUWRANSN-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.85
Rot. Bonds7

About 2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid

2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid (PubChem CID 544967) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid
PubChem CID544967
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid
SMILESCOc1ccc(SCCNC(C)C(=O)O)cc1
InChIInChI=1S/C12H17NO3S/c1-9(12(14)15)13-7-8-17-11-5-3-10(16-2)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKeyWEJTUTIUWRANSN-UHFFFAOYSA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid (CID 544967) is 2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid is COc1ccc(SCCNC(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid?
The InChIKey is WEJTUTIUWRANSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(12(14)15)13-7-8-17-11-5-3-10(16-2)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid?
2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)sulfanylethylamino]propanoic acid is sourced from PubChem (CID 544967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).