2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid

C17H24N2O5S — CID 119233765

IUPAC2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
SMILESCS(=O)(=O)N1CCC(C(=O)NCC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C17H24N2O5S/c1-25(23,24)19-9-7-14(8-10-19)16(20)18-12-15(17(21)22)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,18,20)(H,21,22)
InChIKeyYLAVBVYQSHATEJ-UHFFFAOYSA-N
MW368.46 g/mol
LogP0.72
Rot. Bonds7

About 2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid

2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid (PubChem CID 119233765) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
PubChem CID119233765
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
SMILESCS(=O)(=O)N1CCC(C(=O)NCC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C17H24N2O5S/c1-25(23,24)19-9-7-14(8-10-19)16(20)18-12-15(17(21)22)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,18,20)(H,21,22)
InChIKeyYLAVBVYQSHATEJ-UHFFFAOYSA-N
XLogP0.72
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-N-(2-phenyl-2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 110357434
1-methylsulfonyl-N-[(2S)-2-phenylbutyl]piperidine-4-carboxamide
CID 30016105
N-[(2R)-2-benzylbutyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 95554605
N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 112506462
N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 56920016
(2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 125154147
2-methoxy-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 106107966
N-[(2R)-2-hydroxy-2-methyl-4-phenylbutyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 94909046
N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 50947150
N-(2-methyl-1-phenylpropan-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 56922786
(2R)-2-benzyl-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692134
N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 97416883

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid (CID 119233765) is 2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid is CS(=O)(=O)N1CCC(C(=O)NCC(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid?
The InChIKey is YLAVBVYQSHATEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-25(23,24)19-9-7-14(8-10-19)16(20)18-12-15(17(21)22)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid?
2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid has a molecular weight of 368.46 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119233765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).