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

C28H31NO4 — CID 505556

IUPACtert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(CCCc1ccccc1)Cc1ccc2ccccc2c1
InChIInChI=1S/C28H31NO4/c1-28(2,3)33-27(32)25(30)19-26(31)29(17-9-12-21-10-5-4-6-11-21)20-22-15-16-23-13-7-8-14-24(23)18-22/h4-8,10-11,13-16,18H,9,12,17,19-20H2,1-3H3
InChIKeyLLOTUGBYIKRRMM-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.10
Rot. Bonds9

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

tert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate (PubChem CID 505556) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate
PubChem CID505556
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Nametert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(CCCc1ccccc1)Cc1ccc2ccccc2c1
InChIInChI=1S/C28H31NO4/c1-28(2,3)33-27(32)25(30)19-26(31)29(17-9-12-21-10-5-4-6-11-21)20-22-15-16-23-13-7-8-14-24(23)18-22/h4-8,10-11,13-16,18H,9,12,17,19-20H2,1-3H3
InChIKeyLLOTUGBYIKRRMM-UHFFFAOYSA-N
XLogP5.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.10
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
Butanoic acid, 4-[(2-naphthalenylmethyl)[3-(trifluoromethyl)phenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester
CID 505562
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-[N-(2-naphthylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxo-butanoate
CID 505590
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate (CID 505556) is tert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(CCCc1ccccc1)Cc1ccc2ccccc2c1.
What is the InChIKey of tert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate?
The InChIKey is LLOTUGBYIKRRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-28(2,3)33-27(32)25(30)19-26(31)29(17-9-12-21-10-5-4-6-11-21)20-22-15-16-23-13-7-8-14-24(23)18-22/h4-8,10-11,13-16,18H,9,12,17,19-20H2,1-3H3.
What are the key properties of tert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate?
tert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate has a molecular weight of 445.56 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate is sourced from PubChem (CID 505556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).