2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid

C17H24N2O5S — CID 119250284

IUPAC2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-17(2,16(21)22)12-18-15(20)13-7-6-8-14(11-13)25(23,24)19-9-4-3-5-10-19/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyMPYCIYPIFILXAH-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.70
Rot. Bonds6

About 2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid

2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 119250284) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
PubChem CID119250284
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-17(2,16(21)22)12-18-15(20)13-7-6-8-14(11-13)25(23,24)19-9-4-3-5-10-19/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyMPYCIYPIFILXAH-UHFFFAOYSA-N
XLogP1.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105575
N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide
CID 119640716
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393
N-[(2S)-2-phenylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9302186
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891
N-[(2S)-2-hydroxypropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86781822
3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 17226990
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9301531
N-(2-tert-butylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 7688667
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120651231
N-(3-amino-2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 119996017

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid (CID 119250284) is 2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid is CC(C)(CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is MPYCIYPIFILXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-17(2,16(21)22)12-18-15(20)13-7-6-8-14(11-13)25(23,24)19-9-4-3-5-10-19/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 368.46 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 119250284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).