2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid

C25H45NO3S — CID 164614426

IUPAC2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCCCCCCC2
InChIInChI=1S/C25H45NO3S/c1-2-3-4-5-6-7-8-11-14-17-20-26-24(29)22(21-23(27)28)30-25(26)18-15-12-9-10-13-16-19-25/h22H,2-21H2,1H3,(H,27,28)
InChIKeyZCSUQJZZCQBBDR-UHFFFAOYSA-N
MW439.71 g/mol
LogP7.16
Rot. Bonds13

About 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid

2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid (PubChem CID 164614426) has the molecular formula C25H45NO3S and a molecular weight of 439.71 g/mol. Its IUPAC name is 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid
PubChem CID164614426
Molecular FormulaC25H45NO3S
Molecular Weight439.71 g/mol
Exact Mass439.31
IUPAC Name2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCCCCCCC2
InChIInChI=1S/C25H45NO3S/c1-2-3-4-5-6-7-8-11-14-17-20-26-24(29)22(21-23(27)28)30-25(26)18-15-12-9-10-13-16-19-25/h22H,2-21H2,1H3,(H,27,28)
InChIKeyZCSUQJZZCQBBDR-UHFFFAOYSA-N
XLogP7.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.71
LogP ≤ 57.16
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
1-Thia-4-azaspiro[4.4]nonane-2-acetic acid, 4-dodecyl-3-oxo-
CID 15955382
1-Thia-4-azaspiro[4.6]undecane-2-acetic acid, 4-dodecyl-3-oxo-
CID 15955383
1-Thia-4-azaspiro[4.5]decane-2-acetic acid, 4-octyl-3-oxo-
CID 15955380
1-Thia-4-azaspiro[4.7]dodecane-2-acetic acid, 4-dodecyl-3-oxo-
CID 15955384
2-[2-Nonyl-4-oxo-3-[2-(trimethylazaniumyl)ethyl]-1,3-thiazolidin-5-yl]acetate
CID 179127358
2-[3-[2-(Dimethylamino)ethyl]-2-nonyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 179127464
2-[5-(Carboxymethyl)-2-nonyl-4-oxo-1,3-thiazolidin-3-yl]ethyl-trimethylazanium
CID 179127359

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid?
The IUPAC name of 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid (CID 164614426) is 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid.
What is the SMILES notation for 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid?
The canonical SMILES for 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid is CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCCCCCCC2.
What is the InChIKey of 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid?
The InChIKey is ZCSUQJZZCQBBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO3S/c1-2-3-4-5-6-7-8-11-14-17-20-26-24(29)22(21-23(27)28)30-25(26)18-15-12-9-10-13-16-19-25/h22H,2-21H2,1H3,(H,27,28).
What are the key properties of 2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid?
2-(4-dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid has a molecular weight of 439.71 g/mol, XLogP of 7.16, 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[4.8]tridecan-2-yl)acetic acid is sourced from PubChem (CID 164614426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).