diethyl 2-(hexadecanoylamino)butanedioate

C24H45NO5 — CID 22610319

IUPACdiethyl 2-(hexadecanoylamino)butanedioate
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H45NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(28)30-6-3)20-23(27)29-5-2/h21H,4-20H2,1-3H3,(H,25,26)
InChIKeyHQXMTDSLKXAPTA-UHFFFAOYSA-N
MW427.63 g/mol
LogP5.47
Rot. Bonds20

About diethyl 2-(hexadecanoylamino)butanedioate

diethyl 2-(hexadecanoylamino)butanedioate (PubChem CID 22610319) has the molecular formula C24H45NO5 and a molecular weight of 427.63 g/mol. Its IUPAC name is diethyl 2-(hexadecanoylamino)butanedioate.

Molecular Properties

Compound Namediethyl 2-(hexadecanoylamino)butanedioate
PubChem CID22610319
Molecular FormulaC24H45NO5
Molecular Weight427.63 g/mol
Exact Mass427.33
IUPAC Namediethyl 2-(hexadecanoylamino)butanedioate
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H45NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(28)30-6-3)20-23(27)29-5-2/h21H,4-20H2,1-3H3,(H,25,26)
InChIKeyHQXMTDSLKXAPTA-UHFFFAOYSA-N
XLogP5.47
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
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
diethyl 2-(4-acetyloxybutanoylamino)butanedioate
CID 58975704
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(hexadecanoylamino)butanedioate?
The IUPAC name of diethyl 2-(hexadecanoylamino)butanedioate (CID 22610319) is diethyl 2-(hexadecanoylamino)butanedioate.
What is the SMILES notation for diethyl 2-(hexadecanoylamino)butanedioate?
The canonical SMILES for diethyl 2-(hexadecanoylamino)butanedioate is CCCCCCCCCCCCCCCC(=O)NC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(hexadecanoylamino)butanedioate?
The InChIKey is HQXMTDSLKXAPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(28)30-6-3)20-23(27)29-5-2/h21H,4-20H2,1-3H3,(H,25,26).
What are the key properties of diethyl 2-(hexadecanoylamino)butanedioate?
diethyl 2-(hexadecanoylamino)butanedioate has a molecular weight of 427.63 g/mol, XLogP of 5.47, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(hexadecanoylamino)butanedioate is sourced from PubChem (CID 22610319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).