3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid

C15H22F3NO4 — CID 170313259

IUPAC3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)/C=C/C=C/CCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C15H22F3NO4/c1-11(20)13(14(22)23)19-12(21)9-7-5-3-2-4-6-8-10-15(16,17)18/h3,5,7,9,11,13,20H,2,4,6,8,10H2,1H3,(H,19,21)(H,22,23)/b5-3+,9-7+
InChIKeyRPORJGOEVQYNDF-WJDMQLPWSA-N
MW337.34 g/mol
LogP2.56
Rot. Bonds10

About 3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid

3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid (PubChem CID 170313259) has the molecular formula C15H22F3NO4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
PubChem CID170313259
Molecular FormulaC15H22F3NO4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Name3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)/C=C/C=C/CCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C15H22F3NO4/c1-11(20)13(14(22)23)19-12(21)9-7-5-3-2-4-6-8-10-15(16,17)18/h3,5,7,9,11,13,20H,2,4,6,8,10H2,1H3,(H,19,21)(H,22,23)/b5-3+,9-7+
InChIKeyRPORJGOEVQYNDF-WJDMQLPWSA-N
XLogP2.56
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxypropanoic acid
CID 54001137
tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate
CID 169263174
(2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
CID 169263196
2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid
CID 14074395
(2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid
CID 14074396
(2S)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid
CID 14074397
3-hydroxy-2-[[(2E,4E,6E,8E)-tetradeca-2,4,6,8-tetraenoyl]amino]butanoic acid
CID 19905223
(2S)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)propanoic acid
CID 53847786
(2R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)propanoic acid
CID 53847787
(2S,3R)-2-(dodeca-2,4-dienoylamino)-3-hydroxybutanoic acid
CID 53914837
N-docosahexaenoyl-D-serine
CID 54001136
(2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid
CID 54039417

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid (CID 170313259) is 3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid is CC(O)C(NC(=O)/C=C/C=C/CCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid?
The InChIKey is RPORJGOEVQYNDF-WJDMQLPWSA-N. The full InChI is InChI=1S/C15H22F3NO4/c1-11(20)13(14(22)23)19-12(21)9-7-5-3-2-4-6-8-10-15(16,17)18/h3,5,7,9,11,13,20H,2,4,6,8,10H2,1H3,(H,19,21)(H,22,23)/b5-3+,9-7+.
What are the key properties of 3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid?
3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid has a molecular weight of 337.34 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid is sourced from PubChem (CID 170313259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).