diethyl 2-(4-acetyloxybutanoylamino)butanedioate

C14H23NO7 — CID 58975704

IUPACdiethyl 2-(4-acetyloxybutanoylamino)butanedioate
SMILESCCOC(=O)CC(NC(=O)CCCOC(C)=O)C(=O)OCC
InChIInChI=1S/C14H23NO7/c1-4-20-13(18)9-11(14(19)21-5-2)15-12(17)7-6-8-22-10(3)16/h11H,4-9H2,1-3H3,(H,15,17)
InChIKeyWWPFSMANAURYSN-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.33
Rot. Bonds10

About diethyl 2-(4-acetyloxybutanoylamino)butanedioate

diethyl 2-(4-acetyloxybutanoylamino)butanedioate (PubChem CID 58975704) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is diethyl 2-(4-acetyloxybutanoylamino)butanedioate.

Molecular Properties

Compound Namediethyl 2-(4-acetyloxybutanoylamino)butanedioate
PubChem CID58975704
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Namediethyl 2-(4-acetyloxybutanoylamino)butanedioate
SMILESCCOC(=O)CC(NC(=O)CCCOC(C)=O)C(=O)OCC
InChIInChI=1S/C14H23NO7/c1-4-20-13(18)9-11(14(19)21-5-2)15-12(17)7-6-8-22-10(3)16/h11H,4-9H2,1-3H3,(H,15,17)
InChIKeyWWPFSMANAURYSN-UHFFFAOYSA-N
XLogP0.33
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze diethyl 2-(4-acetyloxybutanoylamino)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

diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
diethyl 2-[(2-chloroacetyl)amino]butanedioate
CID 78069321
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
1-O-ethyl 4-O-propyl 2-[(2-hydroxyacetyl)amino]butanedioate
CID 129308263
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate
CID 101451173

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-acetyloxybutanoylamino)butanedioate?
The IUPAC name of diethyl 2-(4-acetyloxybutanoylamino)butanedioate (CID 58975704) is diethyl 2-(4-acetyloxybutanoylamino)butanedioate.
What is the SMILES notation for diethyl 2-(4-acetyloxybutanoylamino)butanedioate?
The canonical SMILES for diethyl 2-(4-acetyloxybutanoylamino)butanedioate is CCOC(=O)CC(NC(=O)CCCOC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-acetyloxybutanoylamino)butanedioate?
The InChIKey is WWPFSMANAURYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO7/c1-4-20-13(18)9-11(14(19)21-5-2)15-12(17)7-6-8-22-10(3)16/h11H,4-9H2,1-3H3,(H,15,17).
What are the key properties of diethyl 2-(4-acetyloxybutanoylamino)butanedioate?
diethyl 2-(4-acetyloxybutanoylamino)butanedioate has a molecular weight of 317.34 g/mol, XLogP of 0.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-acetyloxybutanoylamino)butanedioate is sourced from PubChem (CID 58975704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).