2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid

C26H46N2O5S — CID 15955386

IUPAC2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(OC(=O)C(C)(C)C)CC2
InChIInChI=1S/C26H46N2O5S/c1-5-6-7-8-9-10-11-12-13-14-17-28-23(31)21(20-22(29)30)34-26(28)15-18-27(19-16-26)33-24(32)25(2,3)4/h21H,5-20H2,1-4H3,(H,29,30)
InChIKeySUYPWAVHGCXOHY-UHFFFAOYSA-N
MW498.73 g/mol
LogP5.62
Rot. Bonds14

About 2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid

2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid (PubChem CID 15955386) has the molecular formula C26H46N2O5S and a molecular weight of 498.73 g/mol. Its IUPAC name is 2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
PubChem CID15955386
Molecular FormulaC26H46N2O5S
Molecular Weight498.73 g/mol
Exact Mass498.31
IUPAC Name2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(OC(=O)C(C)(C)C)CC2
InChIInChI=1S/C26H46N2O5S/c1-5-6-7-8-9-10-11-12-13-14-17-28-23(31)21(20-22(29)30)34-26(28)15-18-27(19-16-26)33-24(32)25(2,3)4/h21H,5-20H2,1-4H3,(H,29,30)
InChIKeySUYPWAVHGCXOHY-UHFFFAOYSA-N
XLogP5.62
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride
CID 164616656
tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 22467140
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174448950
4-methyl-1-octylpiperidin-2-one
CID 139271548
methyl 1-(2,2-dimethylpropanoyloxy)piperidine-4-carboxylate
CID 174789699
[4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174567323
2-(1-heptylpiperidin-4-yl)oxyacetic acid
CID 63905083
1-decanoyl-3-methylpyrrolidin-2-one
CID 19035137
1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
CID 58800399
4-methyl-2-(2-oxopentyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 18738820
1-butyl-3-methyl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 64875303

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The IUPAC name of 2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid (CID 15955386) is 2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid.
What is the SMILES notation for 2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The canonical SMILES for 2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid is CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(OC(=O)C(C)(C)C)CC2.
What is the InChIKey of 2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The InChIKey is SUYPWAVHGCXOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O5S/c1-5-6-7-8-9-10-11-12-13-14-17-28-23(31)21(20-22(29)30)34-26(28)15-18-27(19-16-26)33-24(32)25(2,3)4/h21H,5-20H2,1-4H3,(H,29,30).
What are the key properties of 2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?
2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid has a molecular weight of 498.73 g/mol, XLogP of 5.62, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,2-dimethylpropanoyloxy)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid is sourced from PubChem (CID 15955386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).