2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid

C23H44N2O2S2 — CID 88737179

IUPAC2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid
SMILESCN1C(C)(C)CC(SC(C)(SC2CC(C)(C)N(C)C(C)(C)C2)C(=O)O)CC1(C)C
InChIInChI=1S/C23H44N2O2S2/c1-19(2)12-16(13-20(3,4)24(19)10)28-23(9,18(26)27)29-17-14-21(5,6)25(11)22(7,8)15-17/h16-17H,12-15H2,1-11H3,(H,26,27)
InChIKeyYGIGNEQZLJYWES-UHFFFAOYSA-N
MW444.75 g/mol
LogP5.56
Rot. Bonds5

About 2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid

2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid (PubChem CID 88737179) has the molecular formula C23H44N2O2S2 and a molecular weight of 444.75 g/mol. Its IUPAC name is 2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid
PubChem CID88737179
Molecular FormulaC23H44N2O2S2
Molecular Weight444.75 g/mol
Exact Mass444.28
IUPAC Name2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid
SMILESCN1C(C)(C)CC(SC(C)(SC2CC(C)(C)N(C)C(C)(C)C2)C(=O)O)CC1(C)C
InChIInChI=1S/C23H44N2O2S2/c1-19(2)12-16(13-20(3,4)24(19)10)28-23(9,18(26)27)29-17-14-21(5,6)25(11)22(7,8)15-17/h16-17H,12-15H2,1-11H3,(H,26,27)
InChIKeyYGIGNEQZLJYWES-UHFFFAOYSA-N
XLogP5.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid
CID 173429470
1-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanone
CID 59745323
carboxy-[2-(dicarboxyamino)-1,1,2,2-tetrakis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethyl]carbamic acid
CID 70529144
3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid
CID 70591012
1,2,2,4,6,6-hexamethylpiperidine;2-methylprop-2-enoic acid
CID 175054219
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
1-O-methyl 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2,4,4-tetramethylpentanedioate
CID 154990497
N-tert-butyl-1,2,2,6,6-pentamethylpiperidin-4-amine
CID 121450520
benzene-1,2,4,5-tetracarboxylic acid;1,2,2,4,6,6-hexamethylpiperidine
CID 23161986
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) tridecanedioate
CID 162454117
1,2,2,4,6,6-hexamethylpiperidine;(1,2,2,6,6-pentamethylpiperidin-4-yl) acetate
CID 158360818

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid (CID 88737179) is 2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid is CN1C(C)(C)CC(SC(C)(SC2CC(C)(C)N(C)C(C)(C)C2)C(=O)O)CC1(C)C.
What is the InChIKey of 2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is YGIGNEQZLJYWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O2S2/c1-19(2)12-16(13-20(3,4)24(19)10)28-23(9,18(26)27)29-17-14-21(5,6)25(11)22(7,8)15-17/h16-17H,12-15H2,1-11H3,(H,26,27).
What are the key properties of 2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid?
2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 444.75 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(1,2,2,6,6-pentamethylpiperidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 88737179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).