tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate

C24H27NO4 — CID 6478557

IUPACtert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(C/C=C/c1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H27NO4/c1-24(2,3)29-23(28)21(26)17-22(27)25(18-20-13-8-5-9-14-20)16-10-15-19-11-6-4-7-12-19/h4-15H,16-18H2,1-3H3/b15-10+
InChIKeyVHNHTAMRTSLLHW-XNTDXEJSSA-N
MW393.48 g/mol
LogP4.03
Rot. Bonds8

About tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate

tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate (PubChem CID 6478557) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate
PubChem CID6478557
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nametert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(C/C=C/c1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H27NO4/c1-24(2,3)29-23(28)21(26)17-22(27)25(18-20-13-8-5-9-14-20)16-10-15-19-11-6-4-7-12-19/h4-15H,16-18H2,1-3H3/b15-10+
InChIKeyVHNHTAMRTSLLHW-XNTDXEJSSA-N
XLogP4.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.03
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

4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
4-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
Methyl 4-(benzyl{2-[benzyl(4-methoxy-4-oxobutanoyl)amino]ethyl}amino)-4-oxobutanoate
CID 2835079
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 25161485
N,N-Dibenzyl-2-oxo-succinamic acid
CID 504938
N-Benzyl-2-oxo-N-phenethyl-succinamic acid
CID 504939
4-[Benzyl(isopentyl)amino]-2,4-dioxo-butanoic acid
CID 504943
tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate
CID 505541
tert-Butyl 4-[benzyl(3-phenylpropyl)amino]-2,4-dioxobutanoate
CID 505547
Tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate
CID 505548
Tert-butyl 4-[2-naphthylmethyl(o-tolylmethyl)amino]-2,4-dioxo-butanoate
CID 505569
Methyl 3-((benzylamino)carbonyl)-2,4-dioxopentanoate
CID 367364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate (CID 6478557) is tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(C/C=C/c1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate?
The InChIKey is VHNHTAMRTSLLHW-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H27NO4/c1-24(2,3)29-23(28)21(26)17-22(27)25(18-20-13-8-5-9-14-20)16-10-15-19-11-6-4-7-12-19/h4-15H,16-18H2,1-3H3/b15-10+.
What are the key properties of tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate?
tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate has a molecular weight of 393.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-2,4-dioxobutanoate is sourced from PubChem (CID 6478557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).