2-(dibenzylamino)oxybutanedioic acid

C18H19NO5 — CID 57162709

IUPAC2-(dibenzylamino)oxybutanedioic acid
SMILESO=C(O)CC(ON(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO5/c20-17(21)11-16(18(22)23)24-19(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21)(H,22,23)
InChIKeyHLDWOOWXNQJCGC-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.55
Rot. Bonds9

About 2-(dibenzylamino)oxybutanedioic acid

2-(dibenzylamino)oxybutanedioic acid (PubChem CID 57162709) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-(dibenzylamino)oxybutanedioic acid.

Molecular Properties

Compound Name2-(dibenzylamino)oxybutanedioic acid
PubChem CID57162709
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-(dibenzylamino)oxybutanedioic acid
SMILESO=C(O)CC(ON(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO5/c20-17(21)11-16(18(22)23)24-19(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21)(H,22,23)
InChIKeyHLDWOOWXNQJCGC-UHFFFAOYSA-N
XLogP2.55
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)oxybutanedioic acid?
The IUPAC name of 2-(dibenzylamino)oxybutanedioic acid (CID 57162709) is 2-(dibenzylamino)oxybutanedioic acid.
What is the SMILES notation for 2-(dibenzylamino)oxybutanedioic acid?
The canonical SMILES for 2-(dibenzylamino)oxybutanedioic acid is O=C(O)CC(ON(Cc1ccccc1)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(dibenzylamino)oxybutanedioic acid?
The InChIKey is HLDWOOWXNQJCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c20-17(21)11-16(18(22)23)24-19(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21)(H,22,23).
What are the key properties of 2-(dibenzylamino)oxybutanedioic acid?
2-(dibenzylamino)oxybutanedioic acid has a molecular weight of 329.35 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzylamino)oxybutanedioic acid is sourced from PubChem (CID 57162709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).