4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid

C20H23NO4 — CID 504926

IUPAC4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESCC(C)CCN(Cc1ccc2ccccc2c1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C20H23NO4/c1-14(2)9-10-21(19(23)12-18(22)20(24)25)13-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,24,25)
InChIKeyGADPTIYQPUUPSG-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.26
Rot. Bonds8

About 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid

4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (PubChem CID 504926) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
PubChem CID504926
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESCC(C)CCN(Cc1ccc2ccccc2c1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C20H23NO4/c1-14(2)9-10-21(19(23)12-18(22)20(24)25)13-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,24,25)
InChIKeyGADPTIYQPUUPSG-UHFFFAOYSA-N
XLogP3.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.26
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'}

Analyze 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-(+)-N-[1-(1-Naphthyl)ethyl]succinamic acid
CID 16213040
N-(3-Fluoro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504905
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
4-[3-(2,4-Difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504932
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
(S)-(-)-N-[1-(1-Naphthyl)ethyl]succinamic acid
CID 10683518
4-[2-Naphthylmethyl(3-phenylpropyl)amino]-2,4-dioxo-butanoic acid
CID 504906
N-Cyclohexylmethyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504929
N-Isobutyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504934

Frequently Asked Questions

What is the IUPAC name of 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (CID 504926) is 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is CC(C)CCN(Cc1ccc2ccccc2c1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The InChIKey is GADPTIYQPUUPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14(2)9-10-21(19(23)12-18(22)20(24)25)13-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,24,25).
What are the key properties of 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).