2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid

C18H26N2O5S — CID 119201732

IUPAC2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)C1CCN(S(=O)(=O)CC)CC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H26N2O5S/c1-3-18(17(22)23,15-8-6-5-7-9-15)19-16(21)14-10-12-20(13-11-14)26(24,25)4-2/h5-9,14H,3-4,10-13H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyKRPUOSHZPPEKCT-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.55
Rot. Bonds7

About 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid

2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid (PubChem CID 119201732) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid
PubChem CID119201732
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)C1CCN(S(=O)(=O)CC)CC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H26N2O5S/c1-3-18(17(22)23,15-8-6-5-7-9-15)19-16(21)14-10-12-20(13-11-14)26(24,25)4-2/h5-9,14H,3-4,10-13H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyKRPUOSHZPPEKCT-UHFFFAOYSA-N
XLogP1.55
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-2-(thiane-4-carbonylamino)butanoic acid
CID 120519058
methyl (2R)-2-(cyclobutanecarbonylamino)-2-phenylbutanoate
CID 95304784
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid
CID 119201797
1-ethylsulfonyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]piperidine-4-carboxamide
CID 103891036
N-(2-chlorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027092
N-[(2R)-2-benzylbutyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 95554605
1-benzylsulfonyl-N-[2-(4-chlorophenyl)propan-2-yl]piperidine-4-carboxamide
CID 86883702
N-[2-(tert-butylcarbamoyl)phenyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 53277973
N-(2,6-diethylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027123
N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 51071678
3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81369311
N-(2-methyl-1-phenylpropan-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 56922786

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid?
The IUPAC name of 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid (CID 119201732) is 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid is CCC(NC(=O)C1CCN(S(=O)(=O)CC)CC1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid?
The InChIKey is KRPUOSHZPPEKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-18(17(22)23,15-8-6-5-7-9-15)19-16(21)14-10-12-20(13-11-14)26(24,25)4-2/h5-9,14H,3-4,10-13H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid?
2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid has a molecular weight of 382.48 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid is sourced from PubChem (CID 119201732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).