3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid

C21H36F3NO5 — CID 45357437

IUPAC3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid
SMILESCCCCCCCC(CCCCCCCC(=O)NCCC(=O)O)OC(=O)C(F)(F)F
InChIInChI=1S/C21H36F3NO5/c1-2-3-4-6-9-12-17(30-20(29)21(22,23)24)13-10-7-5-8-11-14-18(26)25-16-15-19(27)28/h17H,2-16H2,1H3,(H,25,26)(H,27,28)
InChIKeyXBSMDRJOBWFCRZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.14
Rot. Bonds18

About 3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid

3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid (PubChem CID 45357437) has the molecular formula C21H36F3NO5 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid
PubChem CID45357437
Molecular FormulaC21H36F3NO5
Molecular Weight439.52 g/mol
Exact Mass439.25
IUPAC Name3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid
SMILESCCCCCCCC(CCCCCCCC(=O)NCCC(=O)O)OC(=O)C(F)(F)F
InChIInChI=1S/C21H36F3NO5/c1-2-3-4-6-9-12-17(30-20(29)21(22,23)24)13-10-7-5-8-11-14-18(26)25-16-15-19(27)28/h17H,2-16H2,1H3,(H,25,26)(H,27,28)
InChIKeyXBSMDRJOBWFCRZ-UHFFFAOYSA-N
XLogP5.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.14
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

3-(docosanoylamino)propanoic acid
CID 45357432
3-(tetradecanoylamino)propanoic acid
CID 3662949
3-(dodecanoylamino)propanoic acid;zinc
CID 87141829
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid
CID 170549124
4-(tridecanoylamino)butanoic acid
CID 164851630
3-(7-methyloctanoylamino)propanoic acid
CID 115729984
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
11-(dodecanoylamino)undecanoic acid
CID 4163254
O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate
CID 87968972
9-nonanoyloxynonadecanoic acid
CID 138257490
9-decanoyloxynonadecanoic acid
CID 138174396

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid?
The IUPAC name of 3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid (CID 45357437) is 3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid.
What is the SMILES notation for 3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid?
The canonical SMILES for 3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid is CCCCCCCC(CCCCCCCC(=O)NCCC(=O)O)OC(=O)C(F)(F)F.
What is the InChIKey of 3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid?
The InChIKey is XBSMDRJOBWFCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F3NO5/c1-2-3-4-6-9-12-17(30-20(29)21(22,23)24)13-10-7-5-8-11-14-18(26)25-16-15-19(27)28/h17H,2-16H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid?
3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid has a molecular weight of 439.52 g/mol, XLogP of 5.14, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid is sourced from PubChem (CID 45357437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).