3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid

C17H23NO5S — CID 125118075

IUPAC3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC[C@H]1CCC(=O)O
InChIInChI=1S/C17H23NO5S/c1-12-6-8-14(24(2,22)23)11-15(12)17(21)18-10-4-3-5-13(18)7-9-16(19)20/h6,8,11,13H,3-5,7,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyGNAYWFGHXXXPQU-ZDUSSCGKSA-N
MW353.44 g/mol
LogP2.26
Rot. Bonds5

About 3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid

3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid (PubChem CID 125118075) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid
PubChem CID125118075
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC[C@H]1CCC(=O)O
InChIInChI=1S/C17H23NO5S/c1-12-6-8-14(24(2,22)23)11-15(12)17(21)18-10-4-3-5-13(18)7-9-16(19)20/h6,8,11,13H,3-5,7,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyGNAYWFGHXXXPQU-ZDUSSCGKSA-N
XLogP2.26
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
N-[2-[1-(5-amino-2-methylbenzoyl)piperidin-2-yl]ethyl]methanesulfonamide
CID 120622886
(2-methyl-5-methylsulfonylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95325315
3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 81458499
N-ethyl-3-[(2R)-2-ethylpiperidine-1-carbonyl]-4-methylbenzenesulfonamide
CID 34286430
3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 117044948
3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
3-[2-(aminomethyl)piperidine-1-carbonyl]-N-ethyl-4-methylbenzenesulfonamide;hydrochloride
CID 119466557
3-[1-(5-chloro-2-fluorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217106
3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 124677189
(5-fluoro-2-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636460

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid (CID 125118075) is 3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid?
The InChIKey is GNAYWFGHXXXPQU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-12-6-8-14(24(2,22)23)11-15(12)17(21)18-10-4-3-5-13(18)7-9-16(19)20/h6,8,11,13H,3-5,7,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid?
3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid has a molecular weight of 353.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 125118075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).