2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid

C19H28N2O5S — CID 119249808

IUPAC2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid
SMILESCC(C)(CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-19(2,18(23)24)14-20-17(22)11-8-15-6-9-16(10-7-15)27(25,26)21-12-4-3-5-13-21/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyDWBZWCRKIXJGAF-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.02
Rot. Bonds8

About 2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid

2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid (PubChem CID 119249808) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid
PubChem CID119249808
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid
SMILESCC(C)(CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-19(2,18(23)24)14-20-17(22)11-8-15-6-9-16(10-7-15)27(25,26)21-12-4-3-5-13-21/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyDWBZWCRKIXJGAF-UHFFFAOYSA-N
XLogP2.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562799
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
3-(4-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 27052389
N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27861128
N-(2-phenylbutyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43016058
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533
N-(3-aminopropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119405466
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 9414906

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid (CID 119249808) is 2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid is CC(C)(CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid?
The InChIKey is DWBZWCRKIXJGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-19(2,18(23)24)14-20-17(22)11-8-15-6-9-16(10-7-15)27(25,26)21-12-4-3-5-13-21/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid?
2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.02, 8 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-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 119249808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).