(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid

C44H85NO5 — CID 140617853

IUPAC(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H85NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-50-44(49)41(40-43(47)48)45-42(46)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H,45,46)(H,47,48)/t41-/m0/s1
InChIKeyPJJUGVYNQFNMHE-RWYGWLOXSA-N
MW708.17 g/mol
LogP13.57
Rot. Bonds41

About (3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid

(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid (PubChem CID 140617853) has the molecular formula C44H85NO5 and a molecular weight of 708.17 g/mol. Its IUPAC name is (3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
PubChem CID140617853
Molecular FormulaC44H85NO5
Molecular Weight708.17 g/mol
Exact Mass707.64
IUPAC Name(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H85NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-50-44(49)41(40-43(47)48)45-42(46)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H,45,46)(H,47,48)/t41-/m0/s1
InChIKeyPJJUGVYNQFNMHE-RWYGWLOXSA-N
XLogP13.57
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.17
LogP ≤ 513.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid
CID 141331869
(3S)-3-(hexadecanoylamino)-4-(10-methylundecoxy)-4-oxobutanoic acid
CID 140617859
(3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid
CID 141331793
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
CID 174701535
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612

Frequently Asked Questions

What is the IUPAC name of (3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid (CID 140617853) is (3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid?
The InChIKey is PJJUGVYNQFNMHE-RWYGWLOXSA-N. The full InChI is InChI=1S/C44H85NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-50-44(49)41(40-43(47)48)45-42(46)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H,45,46)(H,47,48)/t41-/m0/s1.
What are the key properties of (3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid?
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid has a molecular weight of 708.17 g/mol, XLogP of 13.57, 41 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 140617853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).