5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate

C23H42NO5- — CID 20606586

IUPAC5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)[O-]
InChIInChI=1S/C23H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/p-1
InChIKeyATFFFUXLAJBBDE-UHFFFAOYSA-M
MW412.59 g/mol
LogP4.35
Rot. Bonds21

About 5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate

5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate (PubChem CID 20606586) has the molecular formula C23H42NO5- and a molecular weight of 412.59 g/mol. Its IUPAC name is 5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate.

Molecular Properties

Compound Name5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
PubChem CID20606586
Molecular FormulaC23H42NO5-
Molecular Weight412.59 g/mol
Exact Mass412.31
IUPAC Name5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)[O-]
InChIInChI=1S/C23H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/p-1
InChIKeyATFFFUXLAJBBDE-UHFFFAOYSA-M
XLogP4.35
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
CID 173022348
azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate
CID 139968321
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate?
The IUPAC name of 5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate (CID 20606586) is 5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate.
What is the SMILES notation for 5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate?
The canonical SMILES for 5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate is CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)[O-].
What is the InChIKey of 5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate?
The InChIKey is ATFFFUXLAJBBDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/p-1.
What are the key properties of 5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate?
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate has a molecular weight of 412.59 g/mol, XLogP of 4.35, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate is sourced from PubChem (CID 20606586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).