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

C15H22F3NO4 — CID 169263196

IUPAC(2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](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+/t11-,13+/m1/s1
InChIKeyRPORJGOEVQYNDF-NVMXNZCOSA-N
MW337.34 g/mol
LogP2.56
Rot. Bonds10

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

(2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid (PubChem CID 169263196) has the molecular formula C15H22F3NO4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
PubChem CID169263196
Molecular FormulaC15H22F3NO4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Name(2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](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+/t11-,13+/m1/s1
InChIKeyRPORJGOEVQYNDF-NVMXNZCOSA-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'}

Analyze (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid
CID 169263220
(2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid
CID 169263200
2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid
CID 175400234
3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227727
methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate
CID 169263181
(2E,4E)-12,12-dimethyltrideca-2,4-dienoic acid
CID 151728816
16,16,16-trifluorohexadec-2-enal
CID 57117800
(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid
CID 143918640
N-(2-methylpropyl)trideca-2,4,12-trienamide
CID 87901236
(2E,4E)-N-(2-methylpropyl)tetradeca-2,4-dienamide
CID 10731388
(2E,4E)-10-hydroxy-N-(2-methylpropyl)deca-2,4-dienamide
CID 88665228
19-methylicosa-2,4-dienoic acid
CID 170315585

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid (CID 169263196) is (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)/C=C/C=C/CCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid?
The InChIKey is RPORJGOEVQYNDF-NVMXNZCOSA-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+/t11-,13+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid?
(2S,3R)-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 (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid is sourced from PubChem (CID 169263196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).