4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid

C19H19NO4 — CID 504939

IUPAC4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H19NO4/c21-17(19(23)24)13-18(22)20(14-16-9-5-2-6-10-16)12-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,23,24)
InChIKeyPLEFBZNHMBKNKC-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.30
Rot. Bonds8

About 4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid

4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid (PubChem CID 504939) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
PubChem CID504939
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H19NO4/c21-17(19(23)24)13-18(22)20(14-16-9-5-2-6-10-16)12-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,23,24)
InChIKeyPLEFBZNHMBKNKC-UHFFFAOYSA-N
XLogP2.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
4-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
4-Oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyric acid
CID 757169
4-((Diphenylmethyl)amino)-4-oxobutanoic acid
CID 245011
N-(3-Fluoro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504905
4-[Benzyl(tert-butoxycarbonyl)amino]butanoic acid
CID 22507600
4-[4-(Diphenylmethyl)piperazin-1-yl]-4-oxobutanoic acid
CID 1211828
2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid
CID 504882
2,4-dioxo-4-(N-phenethylanilino)butanoic acid
CID 504884
4-[Methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
CID 504885
2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid
CID 504886
4-[Isopropyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
CID 504887

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid (CID 504939) is 4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid?
The InChIKey is PLEFBZNHMBKNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-17(19(23)24)13-18(22)20(14-16-9-5-2-6-10-16)12-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,23,24).
What are the key properties of 4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid?
4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid has a molecular weight of 325.36 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).