tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate

C20H29NO4 — CID 505548

IUPACtert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate
SMILESCCCN(CCCc1ccccc1)C(=O)CC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-5-13-21(14-9-12-16-10-7-6-8-11-16)18(23)15-17(22)19(24)25-20(2,3)4/h6-8,10-11H,5,9,12-15H2,1-4H3
InChIKeyQCBAFSWBKPNNQX-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.16
Rot. Bonds9

About tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate

tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate (PubChem CID 505548) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate
PubChem CID505548
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate
SMILESCCCN(CCCc1ccccc1)C(=O)CC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-5-13-21(14-9-12-16-10-7-6-8-11-16)18(23)15-17(22)19(24)25-20(2,3)4/h6-8,10-11H,5,9,12-15H2,1-4H3
InChIKeyQCBAFSWBKPNNQX-UHFFFAOYSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.16
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-[Methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
CID 504885
4-[Isopropyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
CID 504887
N-Benzyl-2-oxo-N-phenethyl-succinamic acid
CID 504939
4-[Benzyl(isopentyl)amino]-2,4-dioxo-butanoic acid
CID 504943
tert-Butyl 4-[benzyl(3-phenylpropyl)amino]-2,4-dioxobutanoate
CID 505547
tert-butyl 4-[benzyl-[(E)-cinnamyl]amino]-2,4-dioxo-butanoate
CID 6478557
tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate
CID 58582435
Methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate
CID 90684752
Methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate
CID 90686241
Methyl 4-[bis[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
CID 90783513
Methyl 4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
CID 90830222
Methyl 4-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
CID 90863673

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate?
The IUPAC name of tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate (CID 505548) is tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate.
What is the SMILES notation for tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate?
The canonical SMILES for tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate is CCCN(CCCc1ccccc1)C(=O)CC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate?
The InChIKey is QCBAFSWBKPNNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-13-21(14-9-12-16-10-7-6-8-11-16)18(23)15-17(22)19(24)25-20(2,3)4/h6-8,10-11H,5,9,12-15H2,1-4H3.
What are the key properties of tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate?
tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate has a molecular weight of 347.45 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate is sourced from PubChem (CID 505548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).