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

C26H46N2O5S — CID 164615254

IUPAC2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)OC(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)24(32)33-25(2,3)4/h21H,5-20H2,1-4H3,(H,29,30)
InChIKeyIRQAZVYRBOTYSV-UHFFFAOYSA-N
MW498.73 g/mol
LogP6.05
Rot. Bonds13

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

2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid (PubChem CID 164615254) has the molecular formula C26H46N2O5S and a molecular weight of 498.73 g/mol. Its IUPAC name is 2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
PubChem CID164615254
Molecular FormulaC26H46N2O5S
Molecular Weight498.73 g/mol
Exact Mass498.31
IUPAC Name2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)OC(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)24(32)33-25(2,3)4/h21H,5-20H2,1-4H3,(H,29,30)
InChIKeyIRQAZVYRBOTYSV-UHFFFAOYSA-N
XLogP6.05
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The IUPAC name of 2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid (CID 164615254) is 2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The canonical SMILES for 2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid is CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The InChIKey is IRQAZVYRBOTYSV-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)24(32)33-25(2,3)4/h21H,5-20H2,1-4H3,(H,29,30).
What are the key properties of 2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?
2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-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 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid is sourced from PubChem (CID 164615254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).