(E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid

C16H20FNO3 — CID 120692963

IUPAC(E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(CC)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H20FNO3/c1-3-5-6-14(16(20)21)18-15(19)13(4-2)11-7-9-12(17)10-8-11/h3,5,7-10,13-14H,4,6H2,1-2H3,(H,18,19)(H,20,21)/b5-3+
InChIKeyKWFPZBQHQDODGK-HWKANZROSA-N
MW293.34 g/mol
LogP2.85
Rot. Bonds7

About (E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid

(E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid (PubChem CID 120692963) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is (E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid
PubChem CID120692963
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name(E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(CC)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H20FNO3/c1-3-5-6-14(16(20)21)18-15(19)13(4-2)11-7-9-12(17)10-8-11/h3,5,7-10,13-14H,4,6H2,1-2H3,(H,18,19)(H,20,21)/b5-3+
InChIKeyKWFPZBQHQDODGK-HWKANZROSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120523263
2-[2-(4-fluorophenyl)butanoylamino]propanoic acid
CID 120523636
(E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid
CID 120693134
4-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120513410
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
(E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid
CID 120693276
3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 120528828
(E)-2-(2-methylpentanoylamino)hex-4-enoic acid
CID 120694191
(2S)-4-hydroxy-2-(2-phenylbutanoylamino)butanoic acid
CID 67038648
(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid
CID 120692865
(E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid
CID 120692986
(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692919

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid (CID 120692963) is (E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)C(CC)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid?
The InChIKey is KWFPZBQHQDODGK-HWKANZROSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-3-5-6-14(16(20)21)18-15(19)13(4-2)11-7-9-12(17)10-8-11/h3,5,7-10,13-14H,4,6H2,1-2H3,(H,18,19)(H,20,21)/b5-3+.
What are the key properties of (E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid?
(E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120692963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).