diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate

C20H36N2O6 — CID 118445194

IUPACdiethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate
SMILESCCOC(=O)CC(NCC(C)CCCNC(CC(C)=O)C(C)=O)C(=O)OCC
InChIInChI=1S/C20H36N2O6/c1-6-27-19(25)12-18(20(26)28-7-2)22-13-14(3)9-8-10-21-17(16(5)24)11-15(4)23/h14,17-18,21-22H,6-13H2,1-5H3
InChIKeyOAQHVBWJLARZGU-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.40
Rot. Bonds16

About diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate

diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate (PubChem CID 118445194) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate
PubChem CID118445194
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Namediethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate
SMILESCCOC(=O)CC(NCC(C)CCCNC(CC(C)=O)C(C)=O)C(=O)OCC
InChIInChI=1S/C20H36N2O6/c1-6-27-19(25)12-18(20(26)28-7-2)22-13-14(3)9-8-10-21-17(16(5)24)11-15(4)23/h14,17-18,21-22H,6-13H2,1-5H3
InChIKeyOAQHVBWJLARZGU-UHFFFAOYSA-N
XLogP1.40
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate with MolForge

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Related Compounds

diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate
CID 90306268
ethyl 4-oxo-3-(pentylamino)pentanoate
CID 82322145
ethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanoate
CID 159301516
ethyl 4-oxo-3-(4-pyrrolidin-1-ylbutylamino)pentanoate
CID 82322180
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
ethyl 3-[2-(2-hydroxyethoxy)ethylamino]-4-oxopentanoate
CID 82322171
3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium
CID 58912390
3-(2-oxopropylamino)hexane-2,5-dione
CID 139449466
dimethyl 2-(butylamino)butanedioate
CID 19380122
ethyl 2-(propylamino)butanoate
CID 60795885
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl 2-(2-methylpropylamino)pentanoate
CID 61001695

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate?
The IUPAC name of diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate (CID 118445194) is diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate.
What is the SMILES notation for diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate?
The canonical SMILES for diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate is CCOC(=O)CC(NCC(C)CCCNC(CC(C)=O)C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate?
The InChIKey is OAQHVBWJLARZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-6-27-19(25)12-18(20(26)28-7-2)22-13-14(3)9-8-10-21-17(16(5)24)11-15(4)23/h14,17-18,21-22H,6-13H2,1-5H3.
What are the key properties of diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate?
diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate has a molecular weight of 400.52 g/mol, XLogP of 1.40, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate is sourced from PubChem (CID 118445194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).