2-(3-hydroxyoctanoylamino)pentanedioic acid

C13H23NO6 — CID 90258173

IUPAC2-(3-hydroxyoctanoylamino)pentanedioic acid
SMILESCCCCCC(O)CC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H23NO6/c1-2-3-4-5-9(15)8-11(16)14-10(13(19)20)6-7-12(17)18/h9-10,15H,2-8H2,1H3,(H,14,16)(H,17,18)(H,19,20)
InChIKeyCNDBJRXBYQNSAV-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.75
Rot. Bonds11

About 2-(3-hydroxyoctanoylamino)pentanedioic acid

2-(3-hydroxyoctanoylamino)pentanedioic acid (PubChem CID 90258173) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(3-hydroxyoctanoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(3-hydroxyoctanoylamino)pentanedioic acid
PubChem CID90258173
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name2-(3-hydroxyoctanoylamino)pentanedioic acid
SMILESCCCCCC(O)CC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H23NO6/c1-2-3-4-5-9(15)8-11(16)14-10(13(19)20)6-7-12(17)18/h9-10,15H,2-8H2,1H3,(H,14,16)(H,17,18)(H,19,20)
InChIKeyCNDBJRXBYQNSAV-UHFFFAOYSA-N
XLogP0.75
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
CID 175883903
(2S)-5-amino-2-(3-hydroxynonanoylamino)-5-oxopentanoic acid
CID 90241245
(2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid
CID 90240727
(2S)-2-(3-hydroxypentanoylamino)pentanedioic acid
CID 90258666
(2S)-2-(3-methyldodecanoylamino)pentanedioic acid
CID 90258202
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-(3-oxoicosanoylamino)pentanedioic acid
CID 141231737
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyoctanoylamino)pentanedioic acid?
The IUPAC name of 2-(3-hydroxyoctanoylamino)pentanedioic acid (CID 90258173) is 2-(3-hydroxyoctanoylamino)pentanedioic acid.
What is the SMILES notation for 2-(3-hydroxyoctanoylamino)pentanedioic acid?
The canonical SMILES for 2-(3-hydroxyoctanoylamino)pentanedioic acid is CCCCCC(O)CC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-hydroxyoctanoylamino)pentanedioic acid?
The InChIKey is CNDBJRXBYQNSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-2-3-4-5-9(15)8-11(16)14-10(13(19)20)6-7-12(17)18/h9-10,15H,2-8H2,1H3,(H,14,16)(H,17,18)(H,19,20).
What are the key properties of 2-(3-hydroxyoctanoylamino)pentanedioic acid?
2-(3-hydroxyoctanoylamino)pentanedioic acid has a molecular weight of 289.33 g/mol, XLogP of 0.75, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyoctanoylamino)pentanedioic acid is sourced from PubChem (CID 90258173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).