2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid

C21H37NO3S — CID 15955382

IUPAC2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCCC2
InChIInChI=1S/C21H37NO3S/c1-2-3-4-5-6-7-8-9-10-13-16-22-20(25)18(17-19(23)24)26-21(22)14-11-12-15-21/h18H,2-17H2,1H3,(H,23,24)
InChIKeyXPVJYABTDPMATQ-UHFFFAOYSA-N
MW383.60 g/mol
LogP5.60
Rot. Bonds13

About 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid

2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid (PubChem CID 15955382) has the molecular formula C21H37NO3S and a molecular weight of 383.60 g/mol. Its IUPAC name is 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid
PubChem CID15955382
Molecular FormulaC21H37NO3S
Molecular Weight383.60 g/mol
Exact Mass383.25
IUPAC Name2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCCC2
InChIInChI=1S/C21H37NO3S/c1-2-3-4-5-6-7-8-9-10-13-16-22-20(25)18(17-19(23)24)26-21(22)14-11-12-15-21/h18H,2-17H2,1H3,(H,23,24)
InChIKeyXPVJYABTDPMATQ-UHFFFAOYSA-N
XLogP5.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.60
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid?
The IUPAC name of 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid (CID 15955382) is 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid.
What is the SMILES notation for 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid?
The canonical SMILES for 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid is CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCCC2.
What is the InChIKey of 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid?
The InChIKey is XPVJYABTDPMATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3S/c1-2-3-4-5-6-7-8-9-10-13-16-22-20(25)18(17-19(23)24)26-21(22)14-11-12-15-21/h18H,2-17H2,1H3,(H,23,24).
What are the key properties of 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid?
2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid has a molecular weight of 383.60 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.4]nonan-2-yl)acetic acid is sourced from PubChem (CID 15955382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).