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

C28H55NO4 — CID 138521163

IUPAC(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN[C@@H](CC(=O)O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C28H55NO4/c1-3-5-7-9-11-13-15-17-19-21-23-29-26(25-27(30)31)28(32)33-24-22-20-18-16-14-12-10-8-6-4-2/h26,29H,3-25H2,1-2H3,(H,30,31)/t26-/m0/s1
InChIKeyLZTGVJUKGSHHFX-SANMLTNESA-N
MW469.75 g/mol
LogP7.80
Rot. Bonds26

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

(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid (PubChem CID 138521163) has the molecular formula C28H55NO4 and a molecular weight of 469.75 g/mol. Its IUPAC name is (3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
PubChem CID138521163
Molecular FormulaC28H55NO4
Molecular Weight469.75 g/mol
Exact Mass469.41
IUPAC Name(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN[C@@H](CC(=O)O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C28H55NO4/c1-3-5-7-9-11-13-15-17-19-21-23-29-26(25-27(30)31)28(32)33-24-22-20-18-16-14-12-10-8-6-4-2/h26,29H,3-25H2,1-2H3,(H,30,31)/t26-/m0/s1
InChIKeyLZTGVJUKGSHHFX-SANMLTNESA-N
XLogP7.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.75
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid 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

3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
CID 153374844
2-(decylamino)butanedioic acid
CID 11162902
(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 87886758
3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 174535168
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
3-[(1,4-dihexoxy-1,4-dioxobutan-2-yl)amino]propyl-trimethylphosphanium
CID 58912390
hexyl 2-amino-4-oxopentanoate;2-(hexylamino)-4-oxopentanoic acid
CID 175794171
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369

Frequently Asked Questions

What is the IUPAC name of (3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid (CID 138521163) is (3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid is CCCCCCCCCCCCN[C@@H](CC(=O)O)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of (3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid?
The InChIKey is LZTGVJUKGSHHFX-SANMLTNESA-N. The full InChI is InChI=1S/C28H55NO4/c1-3-5-7-9-11-13-15-17-19-21-23-29-26(25-27(30)31)28(32)33-24-22-20-18-16-14-12-10-8-6-4-2/h26,29H,3-25H2,1-2H3,(H,30,31)/t26-/m0/s1.
What are the key properties of (3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid?
(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid has a molecular weight of 469.75 g/mol, XLogP of 7.80, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid is sourced from PubChem (CID 138521163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).