tert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate

C27H29NO4 — CID 505569

IUPACtert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
SMILESCc1ccccc1CN(Cc1ccc2ccccc2c1)C(=O)CC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H29NO4/c1-19-9-5-6-12-23(19)18-28(25(30)16-24(29)26(31)32-27(2,3)4)17-20-13-14-21-10-7-8-11-22(21)15-20/h5-15H,16-18H2,1-4H3
InChIKeyLRDKEMWAMOJJMB-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.98
Rot. Bonds7

About tert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate

tert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate (PubChem CID 505569) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
PubChem CID505569
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Nametert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
SMILESCc1ccccc1CN(Cc1ccc2ccccc2c1)C(=O)CC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H29NO4/c1-19-9-5-6-12-23(19)18-28(25(30)16-24(29)26(31)32-27(2,3)4)17-20-13-14-21-10-7-8-11-22(21)15-20/h5-15H,16-18H2,1-4H3
InChIKeyLRDKEMWAMOJJMB-UHFFFAOYSA-N
XLogP4.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.98
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-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate (CID 505569) is tert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate is Cc1ccccc1CN(Cc1ccc2ccccc2c1)C(=O)CC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
The InChIKey is LRDKEMWAMOJJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-19-9-5-6-12-23(19)18-28(25(30)16-24(29)26(31)32-27(2,3)4)17-20-13-14-21-10-7-8-11-22(21)15-20/h5-15H,16-18H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
tert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate has a molecular weight of 431.53 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate is sourced from PubChem (CID 505569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).