2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid

C27H50N2O4 — CID 172761591

IUPAC2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid
SMILESCN1C(C)(C)CCC(C(CCCC(C(=O)O)C(=O)O)C2CCC(C)(C)N(C)C2(C)C)C1(C)C
InChIInChI=1S/C27H50N2O4/c1-24(2)16-14-20(26(5,6)28(24)9)18(12-11-13-19(22(30)31)23(32)33)21-15-17-25(3,4)29(10)27(21,7)8/h18-21H,11-17H2,1-10H3,(H,30,31)(H,32,33)
InChIKeyLTKRSRSJRSQROC-UHFFFAOYSA-N
MW466.71 g/mol
LogP5.36
Rot. Bonds8

About 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid

2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid (PubChem CID 172761591) has the molecular formula C27H50N2O4 and a molecular weight of 466.71 g/mol. Its IUPAC name is 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid.

Molecular Properties

Compound Name2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid
PubChem CID172761591
Molecular FormulaC27H50N2O4
Molecular Weight466.71 g/mol
Exact Mass466.38
IUPAC Name2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid
SMILESCN1C(C)(C)CCC(C(CCCC(C(=O)O)C(=O)O)C2CCC(C)(C)N(C)C2(C)C)C1(C)C
InChIInChI=1S/C27H50N2O4/c1-24(2)16-14-20(26(5,6)28(24)9)18(12-11-13-19(22(30)31)23(32)33)21-15-17-25(3,4)29(10)27(21,7)8/h18-21H,11-17H2,1-10H3,(H,30,31)(H,32,33)
InChIKeyLTKRSRSJRSQROC-UHFFFAOYSA-N
XLogP5.36
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid
CID 87060378
2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid
CID 57201141
3,4-dimethyl-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)pentane-1,2,3,4-tetracarboxylic acid
CID 172755881
2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid
CID 70424655
1,2,2,3,6,6-hexamethylpiperidine
CID 22392298
2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid
CID 66650760
1-(1,5,5-trimethylpyrrolidin-2-yl)propan-2-one
CID 130027677
N,N'-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)hexane-1,6-diamine
CID 141475935
2-(6-sulfanylhexyl)propanedioic acid
CID 87624256
1,2,2,5,5-pentamethyl-3-[5-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pentan-2-yl]pyrrolidine
CID 122414767
2-amino-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid
CID 175065777
butane-1,2,3,4-tetracarboxylic acid;1,2,2,6,6-pentamethylpiperidin-4-ol
CID 67948772

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid?
The IUPAC name of 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid (CID 172761591) is 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid.
What is the SMILES notation for 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid?
The canonical SMILES for 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid is CN1C(C)(C)CCC(C(CCCC(C(=O)O)C(=O)O)C2CCC(C)(C)N(C)C2(C)C)C1(C)C.
What is the InChIKey of 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid?
The InChIKey is LTKRSRSJRSQROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O4/c1-24(2)16-14-20(26(5,6)28(24)9)18(12-11-13-19(22(30)31)23(32)33)21-15-17-25(3,4)29(10)27(21,7)8/h18-21H,11-17H2,1-10H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid?
2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid has a molecular weight of 466.71 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid is sourced from PubChem (CID 172761591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).