3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid

C24H33N3O5S — CID 18918485

IUPAC3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)NC(CC(=O)O)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C24H33N3O5S/c1-2-3-16-33(30,31)26-23(17-24(28)29)20-4-6-22(7-5-20)32-18-19-10-14-27(15-11-19)21-8-12-25-13-9-21/h4-9,12-13,19,23,26H,2-3,10-11,14-18H2,1H3,(H,28,29)
InChIKeyQPAWTCMDWDIEBH-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.61
Rot. Bonds12

About 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid

3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid (PubChem CID 18918485) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid
PubChem CID18918485
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)NC(CC(=O)O)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C24H33N3O5S/c1-2-3-16-33(30,31)26-23(17-24(28)29)20-4-6-22(7-5-20)32-18-19-10-14-27(15-11-19)21-8-12-25-13-9-21/h4-9,12-13,19,23,26H,2-3,10-11,14-18H2,1H3,(H,28,29)
InChIKeyQPAWTCMDWDIEBH-UHFFFAOYSA-N
XLogP3.61
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
CID 18918271
methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
CID 18918309
methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate
CID 57139987
3-ethoxy-3-[4-[(1-phenylpiperidin-4-yl)methoxy]phenyl]propanoic acid
CID 67058139
methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride
CID 18918539
2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid
CID 70189907
ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate
CID 18918596
butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate
CID 18918357
4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid
CID 70078678
(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 1266545
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]benzamide
CID 166646550
(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid
CID 10325016

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid (CID 18918485) is 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid is CCCCS(=O)(=O)NC(CC(=O)O)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid?
The InChIKey is QPAWTCMDWDIEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-2-3-16-33(30,31)26-23(17-24(28)29)20-4-6-22(7-5-20)32-18-19-10-14-27(15-11-19)21-8-12-25-13-9-21/h4-9,12-13,19,23,26H,2-3,10-11,14-18H2,1H3,(H,28,29).
What are the key properties of 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid?
3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid has a molecular weight of 475.61 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 18918485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).