3-(dodecanoylamino)-4-oxoheptanoic acid

C19H35NO4 — CID 157485978

IUPAC3-(dodecanoylamino)-4-oxoheptanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)CCC
InChIInChI=1S/C19H35NO4/c1-3-5-6-7-8-9-10-11-12-14-18(22)20-16(15-19(23)24)17(21)13-4-2/h16H,3-15H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyGVBLQJKINPHJAV-UHFFFAOYSA-N
MW341.49 g/mol
LogP4.24
Rot. Bonds16

About 3-(dodecanoylamino)-4-oxoheptanoic acid

3-(dodecanoylamino)-4-oxoheptanoic acid (PubChem CID 157485978) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is 3-(dodecanoylamino)-4-oxoheptanoic acid.

Molecular Properties

Compound Name3-(dodecanoylamino)-4-oxoheptanoic acid
PubChem CID157485978
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Name3-(dodecanoylamino)-4-oxoheptanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)CCC
InChIInChI=1S/C19H35NO4/c1-3-5-6-7-8-9-10-11-12-14-18(22)20-16(15-19(23)24)17(21)13-4-2/h16H,3-15H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyGVBLQJKINPHJAV-UHFFFAOYSA-N
XLogP4.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
CID 174918684
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
3-(heptanoylamino)butanoic acid
CID 43360958
[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate
CID 157485979
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521

Frequently Asked Questions

What is the IUPAC name of 3-(dodecanoylamino)-4-oxoheptanoic acid?
The IUPAC name of 3-(dodecanoylamino)-4-oxoheptanoic acid (CID 157485978) is 3-(dodecanoylamino)-4-oxoheptanoic acid.
What is the SMILES notation for 3-(dodecanoylamino)-4-oxoheptanoic acid?
The canonical SMILES for 3-(dodecanoylamino)-4-oxoheptanoic acid is CCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)CCC.
What is the InChIKey of 3-(dodecanoylamino)-4-oxoheptanoic acid?
The InChIKey is GVBLQJKINPHJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO4/c1-3-5-6-7-8-9-10-11-12-14-18(22)20-16(15-19(23)24)17(21)13-4-2/h16H,3-15H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 3-(dodecanoylamino)-4-oxoheptanoic acid?
3-(dodecanoylamino)-4-oxoheptanoic acid has a molecular weight of 341.49 g/mol, XLogP of 4.24, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecanoylamino)-4-oxoheptanoic acid is sourced from PubChem (CID 157485978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).