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

C14H16FNO3 — CID 120693171

IUPAC(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C14H16FNO3/c1-2-3-8-12(14(18)19)16-13(17)9-10-6-4-5-7-11(10)15/h2-7,12H,8-9H2,1H3,(H,16,17)(H,18,19)/b3-2+
InChIKeyCLKZJXGPWADDFS-NSCUHMNNSA-N
MW265.28 g/mol
LogP1.90
Rot. Bonds6

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

(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid (PubChem CID 120693171) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is (E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
PubChem CID120693171
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C14H16FNO3/c1-2-3-8-12(14(18)19)16-13(17)9-10-6-4-5-7-11(10)15/h2-7,12H,8-9H2,1H3,(H,16,17)(H,18,19)/b3-2+
InChIKeyCLKZJXGPWADDFS-NSCUHMNNSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.90
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

(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120694231
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
2-[[2-(2-fluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 61244543
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
(E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid
CID 120692896
(E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid
CID 120693442
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123607
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid (CID 120693171) is (E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)Cc1ccccc1F)C(=O)O.
What is the InChIKey of (E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid?
The InChIKey is CLKZJXGPWADDFS-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-2-3-8-12(14(18)19)16-13(17)9-10-6-4-5-7-11(10)15/h2-7,12H,8-9H2,1H3,(H,16,17)(H,18,19)/b3-2+.
What are the key properties of (E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid has a molecular weight of 265.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).