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

C19H21NO4 — CID 504934

IUPAC4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESCC(C)CN(Cc1ccc2ccccc2c1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C19H21NO4/c1-13(2)11-20(18(22)10-17(21)19(23)24)12-14-7-8-15-5-3-4-6-16(15)9-14/h3-9,13H,10-12H2,1-2H3,(H,23,24)
InChIKeyLQUIXALDWFKUJO-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.87
Rot. Bonds7

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

4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (PubChem CID 504934) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
PubChem CID504934
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESCC(C)CN(Cc1ccc2ccccc2c1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C19H21NO4/c1-13(2)11-20(18(22)10-17(21)19(23)24)12-14-7-8-15-5-3-4-6-16(15)9-14/h3-9,13H,10-12H2,1-2H3,(H,23,24)
InChIKeyLQUIXALDWFKUJO-UHFFFAOYSA-N
XLogP2.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.87
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

(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
4-[Isopentyl(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504926
N-Cyclohexylmethyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504929

Frequently Asked Questions

What is the IUPAC name of 4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (CID 504934) is 4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is CC(C)CN(Cc1ccc2ccccc2c1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The InChIKey is LQUIXALDWFKUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13(2)11-20(18(22)10-17(21)19(23)24)12-14-7-8-15-5-3-4-6-16(15)9-14/h3-9,13H,10-12H2,1-2H3,(H,23,24).
What are the key properties of 4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methylpropyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).