4-(didodecylamino)-4-oxobutanoic acid

C28H55NO3 — CID 19855169

IUPAC4-(didodecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)CCC(=O)O
InChIInChI=1S/C28H55NO3/c1-3-5-7-9-11-13-15-17-19-21-25-29(27(30)23-24-28(31)32)26-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3,(H,31,32)
InChIKeyKKPXLFLEHVRADS-UHFFFAOYSA-N
MW453.75 g/mol
LogP8.52
Rot. Bonds25

About 4-(didodecylamino)-4-oxobutanoic acid

4-(didodecylamino)-4-oxobutanoic acid (PubChem CID 19855169) has the molecular formula C28H55NO3 and a molecular weight of 453.75 g/mol. Its IUPAC name is 4-(didodecylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(didodecylamino)-4-oxobutanoic acid
PubChem CID19855169
Molecular FormulaC28H55NO3
Molecular Weight453.75 g/mol
Exact Mass453.42
IUPAC Name4-(didodecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)CCC(=O)O
InChIInChI=1S/C28H55NO3/c1-3-5-7-9-11-13-15-17-19-21-25-29(27(30)23-24-28(31)32)26-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3,(H,31,32)
InChIKeyKKPXLFLEHVRADS-UHFFFAOYSA-N
XLogP8.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.75
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[8-(Dimethylamino)octyl-hydroxyamino]-4-oxobutanoic acid;hydrochloride
CID 46899762
3-Carboxypropyl-dodecyl-dimethylazanium
CID 11536738
4-(Nonylamino)-4-oxobutanoic acid
CID 454082
1-Dodecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111996
3-(Dipropylcarbamoyl)propanoic acid
CID 16772313
1-Octadecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111995
4-[Cyclohexyl(methyl)amino]-4-oxobutanoic acid
CID 974695
4-(Octylamino)-4-oxobutanoic acid
CID 2063455
4-(Azepan-1-yl)-4-oxobutanoic acid
CID 4658210
Butanoic acid, 4-(dioctadecylamino)-4-oxo-
CID 10168030
4-(2,6-Dimethylpiperidin-1-yl)-4-oxo-butyric acid
CID 3102906
1-Hexadecyl-5-oxopyrrolidine-3-carboxylic acid
CID 54217949

Frequently Asked Questions

What is the IUPAC name of 4-(didodecylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(didodecylamino)-4-oxobutanoic acid (CID 19855169) is 4-(didodecylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(didodecylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(didodecylamino)-4-oxobutanoic acid is CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)CCC(=O)O.
What is the InChIKey of 4-(didodecylamino)-4-oxobutanoic acid?
The InChIKey is KKPXLFLEHVRADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO3/c1-3-5-7-9-11-13-15-17-19-21-25-29(27(30)23-24-28(31)32)26-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3,(H,31,32).
What are the key properties of 4-(didodecylamino)-4-oxobutanoic acid?
4-(didodecylamino)-4-oxobutanoic acid has a molecular weight of 453.75 g/mol, XLogP of 8.52, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(didodecylamino)-4-oxobutanoic acid is sourced from PubChem (CID 19855169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).