2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid

C26H47NO3S — CID 15955385

IUPAC2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C26H47NO3S/c1-5-6-7-8-9-10-11-12-13-14-19-27-24(30)22(20-23(28)29)31-26(27)17-15-21(16-18-26)25(2,3)4/h21-22H,5-20H2,1-4H3,(H,28,29)
InChIKeyNGINJBMBSGPCKW-UHFFFAOYSA-N
MW453.73 g/mol
LogP7.26
Rot. Bonds13

About 2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid

2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid (PubChem CID 15955385) has the molecular formula C26H47NO3S and a molecular weight of 453.73 g/mol. Its IUPAC name is 2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid
PubChem CID15955385
Molecular FormulaC26H47NO3S
Molecular Weight453.73 g/mol
Exact Mass453.33
IUPAC Name2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C26H47NO3S/c1-5-6-7-8-9-10-11-12-13-14-19-27-24(30)22(20-23(28)29)31-26(27)17-15-21(16-18-26)25(2,3)4/h21-22H,5-20H2,1-4H3,(H,28,29)
InChIKeyNGINJBMBSGPCKW-UHFFFAOYSA-N
XLogP7.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.73
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Thia-4-azaspiro[4.5]decane-2-acetic acid, 4-dodecyl-3-oxo-
CID 15955381
4-[3-(Tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 123629953
2-[2-(4-Cyclopentadecylbutyl)-3-[2-(dimethylamino)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 179127342
2-[5-(Carboxymethyl)-2-(4-cyclopentadecylbutyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-trimethylazanium
CID 179127361

Frequently Asked Questions

What is the IUPAC name of 2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid?
The IUPAC name of 2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid (CID 15955385) is 2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid.
What is the SMILES notation for 2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid?
The canonical SMILES for 2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid is CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid?
The InChIKey is NGINJBMBSGPCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO3S/c1-5-6-7-8-9-10-11-12-13-14-19-27-24(30)22(20-23(28)29)31-26(27)17-15-21(16-18-26)25(2,3)4/h21-22H,5-20H2,1-4H3,(H,28,29).
What are the key properties of 2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid?
2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid has a molecular weight of 453.73 g/mol, XLogP of 7.26, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-tert-butyl-4-dodecyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid is sourced from PubChem (CID 15955385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).