2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane

C18H27NO4S — CID 158104319

IUPAC2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane
SMILESCC.C[C@@H]1C(CC(C)(C)C(=O)O)=Cc2ccccc2N1S(C)(=O)=O
InChIInChI=1S/C16H21NO4S.C2H6/c1-11-13(10-16(2,3)15(18)19)9-12-7-5-6-8-14(12)17(11)22(4,20)21;1-2/h5-9,11H,10H2,1-4H3,(H,18,19);1-2H3/t11-;/m1./s1
InChIKeyFPQMRHDMIMXFML-RFVHGSKJSA-N
MW353.48 g/mol
LogP3.77
Rot. Bonds4

About 2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane

2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane (PubChem CID 158104319) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane
PubChem CID158104319
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane
SMILESCC.C[C@@H]1C(CC(C)(C)C(=O)O)=Cc2ccccc2N1S(C)(=O)=O
InChIInChI=1S/C16H21NO4S.C2H6/c1-11-13(10-16(2,3)15(18)19)9-12-7-5-6-8-14(12)17(11)22(4,20)21;1-2/h5-9,11H,10H2,1-4H3,(H,18,19);1-2H3/t11-;/m1./s1
InChIKeyFPQMRHDMIMXFML-RFVHGSKJSA-N
XLogP3.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane?
The IUPAC name of 2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane (CID 158104319) is 2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane.
What is the SMILES notation for 2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane?
The canonical SMILES for 2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane is CC.C[C@@H]1C(CC(C)(C)C(=O)O)=Cc2ccccc2N1S(C)(=O)=O.
What is the InChIKey of 2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane?
The InChIKey is FPQMRHDMIMXFML-RFVHGSKJSA-N. The full InChI is InChI=1S/C16H21NO4S.C2H6/c1-11-13(10-16(2,3)15(18)19)9-12-7-5-6-8-14(12)17(11)22(4,20)21;1-2/h5-9,11H,10H2,1-4H3,(H,18,19);1-2H3/t11-;/m1./s1.
What are the key properties of 2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane?
2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane has a molecular weight of 353.48 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane is sourced from PubChem (CID 158104319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).