2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid

C16H23NO2S — CID 84746671

IUPAC2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(NC2CCCCC2C)C(=O)O)cc1
InChIInChI=1S/C16H23NO2S/c1-11-5-3-4-6-14(11)17-15(16(18)19)12-7-9-13(20-2)10-8-12/h7-11,14-15,17H,3-6H2,1-2H3,(H,18,19)
InChIKeyWKDBUEBZLVZDNT-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.70
Rot. Bonds5

About 2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid

2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 84746671) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid
PubChem CID84746671
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(NC2CCCCC2C)C(=O)O)cc1
InChIInChI=1S/C16H23NO2S/c1-11-5-3-4-6-14(11)17-15(16(18)19)12-7-9-13(20-2)10-8-12/h7-11,14-15,17H,3-6H2,1-2H3,(H,18,19)
InChIKeyWKDBUEBZLVZDNT-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid (CID 84746671) is 2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid is CSc1ccc(C(NC2CCCCC2C)C(=O)O)cc1.
What is the InChIKey of 2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid?
The InChIKey is WKDBUEBZLVZDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-11-5-3-4-6-14(11)17-15(16(18)19)12-7-9-13(20-2)10-8-12/h7-11,14-15,17H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid?
2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 293.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylcyclohexyl)amino]-2-(4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 84746671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).