tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate

C18H33NO6 — CID 158511142

IUPACtert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate
SMILESCC(=O)CC(NCCOCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO6/c1-13(20)12-14(16(22)25-18(5,6)7)19-9-11-23-10-8-15(21)24-17(2,3)4/h14,19H,8-12H2,1-7H3
InChIKeyHLBKHEFJLORHIG-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.01
Rot. Bonds10

About tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate

tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate (PubChem CID 158511142) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate
PubChem CID158511142
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Nametert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate
SMILESCC(=O)CC(NCCOCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO6/c1-13(20)12-14(16(22)25-18(5,6)7)19-9-11-23-10-8-15(21)24-17(2,3)4/h14,19H,8-12H2,1-7H3
InChIKeyHLBKHEFJLORHIG-UHFFFAOYSA-N
XLogP2.01
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate?
The IUPAC name of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate (CID 158511142) is tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate.
What is the SMILES notation for tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate?
The canonical SMILES for tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate is CC(=O)CC(NCCOCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate?
The InChIKey is HLBKHEFJLORHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6/c1-13(20)12-14(16(22)25-18(5,6)7)19-9-11-23-10-8-15(21)24-17(2,3)4/h14,19H,8-12H2,1-7H3.
What are the key properties of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate?
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate has a molecular weight of 359.46 g/mol, XLogP of 2.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate is sourced from PubChem (CID 158511142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).