(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid

C32H61NO5 — CID 141331805

IUPAC(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H61NO5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)33-29(28-31(35)36)32(37)38-27-25-23-21-19-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,33,34)(H,35,36)/t29-/m0/s1
InChIKeyISYMQEZXPKQPLU-LJAQVGFWSA-N
MW539.84 g/mol
LogP8.89
Rot. Bonds29

About (3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid

(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid (PubChem CID 141331805) has the molecular formula C32H61NO5 and a molecular weight of 539.84 g/mol. Its IUPAC name is (3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
PubChem CID141331805
Molecular FormulaC32H61NO5
Molecular Weight539.84 g/mol
Exact Mass539.45
IUPAC Name(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H61NO5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)33-29(28-31(35)36)32(37)38-27-25-23-21-19-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,33,34)(H,35,36)/t29-/m0/s1
InChIKeyISYMQEZXPKQPLU-LJAQVGFWSA-N
XLogP8.89
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.84
LogP ≤ 58.89
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-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
(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-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
(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-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid (CID 141331805) is (3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of (3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid?
The InChIKey is ISYMQEZXPKQPLU-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H61NO5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)33-29(28-31(35)36)32(37)38-27-25-23-21-19-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,33,34)(H,35,36)/t29-/m0/s1.
What are the key properties of (3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid?
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid has a molecular weight of 539.84 g/mol, XLogP of 8.89, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 141331805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).