tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate

C24H31NO4 — CID 505573

IUPACtert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
SMILESCC(C)CCN(Cc1ccc2ccccc2c1)C(=O)CC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO4/c1-17(2)12-13-25(22(27)15-21(26)23(28)29-24(3,4)5)16-18-10-11-19-8-6-7-9-20(19)14-18/h6-11,14,17H,12-13,15-16H2,1-5H3
InChIKeyKNULMHMCYHWSFC-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.52
Rot. Bonds8

About tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate

tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate (PubChem CID 505573) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
PubChem CID505573
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nametert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
SMILESCC(C)CCN(Cc1ccc2ccccc2c1)C(=O)CC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO4/c1-17(2)12-13-25(22(27)15-21(26)23(28)29-24(3,4)5)16-18-10-11-19-8-6-7-9-20(19)14-18/h6-11,14,17H,12-13,15-16H2,1-5H3
InChIKeyKNULMHMCYHWSFC-UHFFFAOYSA-N
XLogP4.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
tert-Butyl 3-fluoro-4-[(2-naphthylmethyl)(phenyl)amino]-2,4-dioxobutanoate
CID 505601
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
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
N-Isobutyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504934
N-Benzyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate (CID 505573) is tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate is CC(C)CCN(Cc1ccc2ccccc2c1)C(=O)CC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
The InChIKey is KNULMHMCYHWSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-17(2)12-13-25(22(27)15-21(26)23(28)29-24(3,4)5)16-18-10-11-19-8-6-7-9-20(19)14-18/h6-11,14,17H,12-13,15-16H2,1-5H3.
What are the key properties of tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate has a molecular weight of 397.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate is sourced from PubChem (CID 505573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).