3-(dibenzylamino)-3-oxopropanoic acid

C17H17NO3 — CID 62231246

IUPAC3-(dibenzylamino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H17NO3/c19-16(11-17(20)21)18(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,20,21)
InChIKeyAQZKADMJLAZWMF-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.69
Rot. Bonds6

About 3-(dibenzylamino)-3-oxopropanoic acid

3-(dibenzylamino)-3-oxopropanoic acid (PubChem CID 62231246) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(dibenzylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(dibenzylamino)-3-oxopropanoic acid
PubChem CID62231246
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-(dibenzylamino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H17NO3/c19-16(11-17(20)21)18(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,20,21)
InChIKeyAQZKADMJLAZWMF-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dibenzylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(dibenzylamino)-3-oxopropanoic acid (CID 62231246) is 3-(dibenzylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(dibenzylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(dibenzylamino)-3-oxopropanoic acid is O=C(O)CC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-(dibenzylamino)-3-oxopropanoic acid?
The InChIKey is AQZKADMJLAZWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-16(11-17(20)21)18(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,20,21).
What are the key properties of 3-(dibenzylamino)-3-oxopropanoic acid?
3-(dibenzylamino)-3-oxopropanoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzylamino)-3-oxopropanoic acid is sourced from PubChem (CID 62231246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).