2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid

C16H22ClNO4S — CID 108766884

IUPAC2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(=O)COc1cc(C)c(Cl)c(C)c1)C(=O)O
InChIInChI=1S/C16H22ClNO4S/c1-4-23-6-5-13(16(20)21)18-14(19)9-22-12-7-10(2)15(17)11(3)8-12/h7-8,13H,4-6,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXRCRJCADABSRQZ-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.05
Rot. Bonds9

About 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid (PubChem CID 108766884) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid
PubChem CID108766884
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Name2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(=O)COc1cc(C)c(Cl)c(C)c1)C(=O)O
InChIInChI=1S/C16H22ClNO4S/c1-4-23-6-5-13(16(20)21)18-14(19)9-22-12-7-10(2)15(17)11(3)8-12/h7-8,13H,4-6,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXRCRJCADABSRQZ-UHFFFAOYSA-N
XLogP3.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.05
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-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid (CID 108766884) is 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid is CCSCCC(NC(=O)COc1cc(C)c(Cl)c(C)c1)C(=O)O.
What is the InChIKey of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid?
The InChIKey is XRCRJCADABSRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4S/c1-4-23-6-5-13(16(20)21)18-14(19)9-22-12-7-10(2)15(17)11(3)8-12/h7-8,13H,4-6,9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid?
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 359.88 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 108766884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).