2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid

C22H28N2O4S — CID 67440484

IUPAC2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1cccc(C2Nc3ccc(S(C)(=O)=O)cc3CC2(C)C)c1)C(=O)O
InChIInChI=1S/C22H28N2O4S/c1-21(2)13-15-12-17(29(5,27)28)9-10-18(15)23-19(21)14-7-6-8-16(11-14)24-22(3,4)20(25)26/h6-12,19,23-24H,13H2,1-5H3,(H,25,26)
InChIKeyMAEBUQLEWCTWSL-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.10
Rot. Bonds5

About 2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid

2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid (PubChem CID 67440484) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid
PubChem CID67440484
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1cccc(C2Nc3ccc(S(C)(=O)=O)cc3CC2(C)C)c1)C(=O)O
InChIInChI=1S/C22H28N2O4S/c1-21(2)13-15-12-17(29(5,27)28)9-10-18(15)23-19(21)14-7-6-8-16(11-14)24-22(3,4)20(25)26/h6-12,19,23-24H,13H2,1-5H3,(H,25,26)
InChIKeyMAEBUQLEWCTWSL-UHFFFAOYSA-N
XLogP4.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid (CID 67440484) is 2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid is CC(C)(Nc1cccc(C2Nc3ccc(S(C)(=O)=O)cc3CC2(C)C)c1)C(=O)O.
What is the InChIKey of 2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid?
The InChIKey is MAEBUQLEWCTWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-21(2)13-15-12-17(29(5,27)28)9-10-18(15)23-19(21)14-7-6-8-16(11-14)24-22(3,4)20(25)26/h6-12,19,23-24H,13H2,1-5H3,(H,25,26).
What are the key properties of 2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid?
2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid has a molecular weight of 416.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 67440484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).