diethyl 2,3-bis(propan-2-ylamino)butanedioate

C14H28N2O4 — CID 101067349

IUPACdiethyl 2,3-bis(propan-2-ylamino)butanedioate
SMILESCCOC(=O)C(NC(C)C)C(NC(C)C)C(=O)OCC
InChIInChI=1S/C14H28N2O4/c1-7-19-13(17)11(15-9(3)4)12(16-10(5)6)14(18)20-8-2/h9-12,15-16H,7-8H2,1-6H3
InChIKeyJHIOZVBIQOJDBZ-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.85
Rot. Bonds9

About diethyl 2,3-bis(propan-2-ylamino)butanedioate

diethyl 2,3-bis(propan-2-ylamino)butanedioate (PubChem CID 101067349) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is diethyl 2,3-bis(propan-2-ylamino)butanedioate.

Molecular Properties

Compound Namediethyl 2,3-bis(propan-2-ylamino)butanedioate
PubChem CID101067349
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Namediethyl 2,3-bis(propan-2-ylamino)butanedioate
SMILESCCOC(=O)C(NC(C)C)C(NC(C)C)C(=O)OCC
InChIInChI=1S/C14H28N2O4/c1-7-19-13(17)11(15-9(3)4)12(16-10(5)6)14(18)20-8-2/h9-12,15-16H,7-8H2,1-6H3
InChIKeyJHIOZVBIQOJDBZ-UHFFFAOYSA-N
XLogP0.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze diethyl 2,3-bis(propan-2-ylamino)butanedioate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2S)-2-(propan-2-ylamino)propanoate
CID 45086712
dipropan-2-yl 2,3-bis(propan-2-ylamino)butanedioate
CID 101067350
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate
CID 46217227
ethyl 2-methylpropanoate;pentachloro-λ5-stibane
CID 139244131
ethyl 2-methylpropanoate;formic acid
CID 175762228
methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909
ethyl 2-methylpropanoate;2-methylpropanehydrazide
CID 159155209
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192
ethyl 2-(butanoylamino)-3-hydroxybutanoate
CID 89093680
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl 2-hydroxybutanoate
CID 521365

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-bis(propan-2-ylamino)butanedioate?
The IUPAC name of diethyl 2,3-bis(propan-2-ylamino)butanedioate (CID 101067349) is diethyl 2,3-bis(propan-2-ylamino)butanedioate.
What is the SMILES notation for diethyl 2,3-bis(propan-2-ylamino)butanedioate?
The canonical SMILES for diethyl 2,3-bis(propan-2-ylamino)butanedioate is CCOC(=O)C(NC(C)C)C(NC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2,3-bis(propan-2-ylamino)butanedioate?
The InChIKey is JHIOZVBIQOJDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-7-19-13(17)11(15-9(3)4)12(16-10(5)6)14(18)20-8-2/h9-12,15-16H,7-8H2,1-6H3.
What are the key properties of diethyl 2,3-bis(propan-2-ylamino)butanedioate?
diethyl 2,3-bis(propan-2-ylamino)butanedioate has a molecular weight of 288.39 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-bis(propan-2-ylamino)butanedioate is sourced from PubChem (CID 101067349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).