2-(18-oxooctadecanoylamino)pentanoic acid

C23H43NO4 — CID 123209154

IUPAC2-(18-oxooctadecanoylamino)pentanoic acid
SMILESCCCC(NC(=O)CCCCCCCCCCCCCCCCC=O)C(=O)O
InChIInChI=1S/C23H43NO4/c1-2-18-21(23(27)28)24-22(26)19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-25/h20-21H,2-19H2,1H3,(H,24,26)(H,27,28)
InChIKeyGOVZFWVCNYFOPD-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.80
Rot. Bonds21

About 2-(18-oxooctadecanoylamino)pentanoic acid

2-(18-oxooctadecanoylamino)pentanoic acid (PubChem CID 123209154) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is 2-(18-oxooctadecanoylamino)pentanoic acid.

Molecular Properties

Compound Name2-(18-oxooctadecanoylamino)pentanoic acid
PubChem CID123209154
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name2-(18-oxooctadecanoylamino)pentanoic acid
SMILESCCCC(NC(=O)CCCCCCCCCCCCCCCCC=O)C(=O)O
InChIInChI=1S/C23H43NO4/c1-2-18-21(23(27)28)24-22(26)19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-25/h20-21H,2-19H2,1H3,(H,24,26)(H,27,28)
InChIKeyGOVZFWVCNYFOPD-UHFFFAOYSA-N
XLogP5.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
CID 91574406
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-(butanoylamino)-5-oxopentanoic acid
CID 174872507
2-(butanoylamino)-5-oxopentanoic acid
CID 123955857
(2S)-2-(5-aminopentanoylamino)pentanoic acid
CID 103869799
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
(2R)-2-(4-aminobutanoylamino)pentanoic acid
CID 103869889
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845

Frequently Asked Questions

What is the IUPAC name of 2-(18-oxooctadecanoylamino)pentanoic acid?
The IUPAC name of 2-(18-oxooctadecanoylamino)pentanoic acid (CID 123209154) is 2-(18-oxooctadecanoylamino)pentanoic acid.
What is the SMILES notation for 2-(18-oxooctadecanoylamino)pentanoic acid?
The canonical SMILES for 2-(18-oxooctadecanoylamino)pentanoic acid is CCCC(NC(=O)CCCCCCCCCCCCCCCCC=O)C(=O)O.
What is the InChIKey of 2-(18-oxooctadecanoylamino)pentanoic acid?
The InChIKey is GOVZFWVCNYFOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO4/c1-2-18-21(23(27)28)24-22(26)19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-25/h20-21H,2-19H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-(18-oxooctadecanoylamino)pentanoic acid?
2-(18-oxooctadecanoylamino)pentanoic acid has a molecular weight of 397.60 g/mol, XLogP of 5.80, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18-oxooctadecanoylamino)pentanoic acid is sourced from PubChem (CID 123209154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).