4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid

C12H22N2O5S — CID 60940483

IUPAC4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid
SMILESCCCS(=O)(=O)N1CCC(NC(=O)CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O5S/c1-2-9-20(18,19)14-7-5-10(6-8-14)13-11(15)3-4-12(16)17/h10H,2-9H2,1H3,(H,13,15)(H,16,17)
InChIKeyVNJJRHZNDPGEJK-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.17
Rot. Bonds7

About 4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid

4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid (PubChem CID 60940483) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid
PubChem CID60940483
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid
SMILESCCCS(=O)(=O)N1CCC(NC(=O)CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O5S/c1-2-9-20(18,19)14-7-5-10(6-8-14)13-11(15)3-4-12(16)17/h10H,2-9H2,1H3,(H,13,15)(H,16,17)
InChIKeyVNJJRHZNDPGEJK-UHFFFAOYSA-N
XLogP0.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-oxopentanoic acid
CID 60942022
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 43425928
N-(1-butylsulfonylpiperidin-4-yl)-4-oxopentanamide
CID 108562840
5-chloro-N-(1-propylsulfonylpiperidin-4-yl)pentanamide
CID 43696327
2-(propan-2-ylamino)-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 60841652
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
N-(1-butylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 108561858
3-(ethylamino)-N-(1-ethylsulfonylpiperidin-4-yl)propanamide
CID 62834981
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)propanamide
CID 43696323
2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569215
3-(aminomethyl)-N-(1-propylsulfonylpiperidin-4-yl)pentanamide
CID 81071434
2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 62854305

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid (CID 60940483) is 4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid is CCCS(=O)(=O)N1CCC(NC(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid?
The InChIKey is VNJJRHZNDPGEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-2-9-20(18,19)14-7-5-10(6-8-14)13-11(15)3-4-12(16)17/h10H,2-9H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid?
4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 60940483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).