(2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid

C27H52F3NO4 — CID 173063292

IUPAC(2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOC[C@H](N)C=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H51NO2.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-24-25(26)23-27;3-2(4,5)1(6)7/h23,25H,2-22,24,26H2,1H3;(H,6,7)/t25-;/m1./s1
InChIKeyZWGLVUXZVAHWLG-VQIWEWKSSA-N
MW511.71 g/mol
LogP7.98
Rot. Bonds24

About (2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid

(2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid (PubChem CID 173063292) has the molecular formula C27H52F3NO4 and a molecular weight of 511.71 g/mol. Its IUPAC name is (2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid
PubChem CID173063292
Molecular FormulaC27H52F3NO4
Molecular Weight511.71 g/mol
Exact Mass511.38
IUPAC Name(2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOC[C@H](N)C=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H51NO2.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-24-25(26)23-27;3-2(4,5)1(6)7/h23,25H,2-22,24,26H2,1H3;(H,6,7)/t25-;/m1./s1
InChIKeyZWGLVUXZVAHWLG-VQIWEWKSSA-N
XLogP7.98
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-decoxypropanoic acid
CID 134329186
nonan-2-amine;2,2,2-trifluoroacetic acid
CID 154996434
1-(3,3,3-trifluoro-2-methylpropoxy)octane
CID 22002907
2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428153
2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428147
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
2-[2-(2-dodecoxyethoxy)ethoxymethyl]propanedioic acid
CID 174568583
pentane;2,2,2-trifluoroacetic acid
CID 161039566
octyl 2,2,2-trifluoroacetate
CID 520219
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid (CID 173063292) is (2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCCCCCCCCCCOC[C@H](N)C=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid?
The InChIKey is ZWGLVUXZVAHWLG-VQIWEWKSSA-N. The full InChI is InChI=1S/C25H51NO2.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-24-25(26)23-27;3-2(4,5)1(6)7/h23,25H,2-22,24,26H2,1H3;(H,6,7)/t25-;/m1./s1.
What are the key properties of (2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid?
(2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid has a molecular weight of 511.71 g/mol, XLogP of 7.98, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173063292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).