4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid

C20H38N2O4 — CID 91591572

IUPAC4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(N)=O
InChIInChI=1S/C20H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)22-17(20(21)26)16-19(24)25/h17H,2-16H2,1H3,(H2,21,26)(H,22,23)(H,24,25)
InChIKeyWXWDWKUGRDNKCI-UHFFFAOYSA-N
MW370.53 g/mol
LogP3.91
Rot. Bonds18

About 4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid

4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid (PubChem CID 91591572) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is 4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
PubChem CID91591572
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Name4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(N)=O
InChIInChI=1S/C20H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)22-17(20(21)26)16-19(24)25/h17H,2-16H2,1H3,(H2,21,26)(H,22,23)(H,24,25)
InChIKeyWXWDWKUGRDNKCI-UHFFFAOYSA-N
XLogP3.91
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
4-amino-3-[2-(12-hydroxyoctadecanoylamino)pentanoylamino]-4-oxobutanoic acid
CID 177174952
4-amino-3-[[3-amino-2-[2,3-bis(hexadecanoylamino)propanoylamino]propanoyl]amino]-4-oxobutanoic acid
CID 20576105
3-(dodecanoylamino)-4-oxoheptanoic acid
CID 157485978
potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
(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
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid (CID 91591572) is 4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid is CCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(N)=O.
What is the InChIKey of 4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid?
The InChIKey is WXWDWKUGRDNKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)22-17(20(21)26)16-19(24)25/h17H,2-16H2,1H3,(H2,21,26)(H,22,23)(H,24,25).
What are the key properties of 4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid?
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid has a molecular weight of 370.53 g/mol, XLogP of 3.91, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 91591572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).