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

C23H21NO4 — CID 504936

IUPAC4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCc1ccccc1)Cc1ccc2ccccc2c1
InChIInChI=1S/C23H21NO4/c25-21(23(27)28)15-22(26)24(13-12-17-6-2-1-3-7-17)16-18-10-11-19-8-4-5-9-20(19)14-18/h1-11,14H,12-13,15-16H2,(H,27,28)
InChIKeyJFQVSULWAMNZPC-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.45
Rot. Bonds8

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

4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid (PubChem CID 504936) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
PubChem CID504936
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCc1ccccc1)Cc1ccc2ccccc2c1
InChIInChI=1S/C23H21NO4/c25-21(23(27)28)15-22(26)24(13-12-17-6-2-1-3-7-17)16-18-10-11-19-8-4-5-9-20(19)14-18/h1-11,14H,12-13,15-16H2,(H,27,28)
InChIKeyJFQVSULWAMNZPC-UHFFFAOYSA-N
XLogP3.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.45
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

N-(3-Fluoro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504905
N-Naphthalen-2-ylmethyl-2-oxo-N-(2-trifluoromethyl-phenyl)-succinamic acid
CID 504908
3-Fluoro-N-naphthalen-2-ylmethyl-2-oxo-N-phenyl-succinamic acid
CID 504947
N-[3-(2,4-Difluoro-phenyl)-allyl]-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 6478532
Way 100252
CID 195598
N-Naphthalen-2-ylmethyl-2-oxo-N-(3-trifluoromethyl-phenyl)-succinamic acid
CID 504900
4-[3-(2,4-Difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504932
N-(3,5-Bis-trifluoromethyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504941
Tert-butyl 4-[(3-fluorophenyl)methyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505555
Tert-butyl 4-[3-(2,4-difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505584
tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)allyl]-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 6478559
4-[(3,4-Dichlorobenzyl)(2-naphthylmethyl)amino]-2,4-dioxobutanoic acid
CID 504883

Frequently Asked Questions

What is the IUPAC name of 4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid (CID 504936) is 4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(CCc1ccccc1)Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid?
The InChIKey is JFQVSULWAMNZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c25-21(23(27)28)15-22(26)24(13-12-17-6-2-1-3-7-17)16-18-10-11-19-8-4-5-9-20(19)14-18/h1-11,14H,12-13,15-16H2,(H,27,28).
What are the key properties of 4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid?
4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid has a molecular weight of 375.42 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).