3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid

C19H22F3NO4 — CID 126768687

IUPAC3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid
SMILESCC(=CC(=O)N(CCC(=O)O)C1CCOCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H22F3NO4/c1-13(14-2-4-15(5-3-14)19(20,21)22)12-17(24)23(9-6-18(25)26)16-7-10-27-11-8-16/h2-5,12,16H,6-11H2,1H3,(H,25,26)
InChIKeyIFOJBBUBFXKOQF-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.59
Rot. Bonds6

About 3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid

3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid (PubChem CID 126768687) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid
PubChem CID126768687
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid
SMILESCC(=CC(=O)N(CCC(=O)O)C1CCOCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H22F3NO4/c1-13(14-2-4-15(5-3-14)19(20,21)22)12-17(24)23(9-6-18(25)26)16-7-10-27-11-8-16/h2-5,12,16H,6-11H2,1H3,(H,25,26)
InChIKeyIFOJBBUBFXKOQF-UHFFFAOYSA-N
XLogP3.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid (CID 126768687) is 3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid is CC(=CC(=O)N(CCC(=O)O)C1CCOCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid?
The InChIKey is IFOJBBUBFXKOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO4/c1-13(14-2-4-15(5-3-14)19(20,21)22)12-17(24)23(9-6-18(25)26)16-7-10-27-11-8-16/h2-5,12,16H,6-11H2,1H3,(H,25,26).
What are the key properties of 3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid?
3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid has a molecular weight of 385.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 126768687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).