(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid

C14H15F2NO3 — CID 120694231

IUPAC(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C14H15F2NO3/c1-2-3-7-12(14(19)20)17-13(18)8-9-10(15)5-4-6-11(9)16/h2-6,12H,7-8H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyIXLKOSDUHBPZMT-NSCUHMNNSA-N
MW283.27 g/mol
LogP2.04
Rot. Bonds6

About (E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid (PubChem CID 120694231) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is (E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
PubChem CID120694231
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C14H15F2NO3/c1-2-3-7-12(14(19)20)17-13(18)8-9-10(15)5-4-6-11(9)16/h2-6,12H,7-8H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyIXLKOSDUHBPZMT-NSCUHMNNSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.04
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-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
(2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]pentanoic acid
CID 107562809
(2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822798
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
CID 120692689
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
CID 78910306
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692686
(E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid
CID 120692986
(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
(E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid
CID 120692850

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid (CID 120694231) is (E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)Cc1c(F)cccc1F)C(=O)O.
What is the InChIKey of (E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid?
The InChIKey is IXLKOSDUHBPZMT-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-2-3-7-12(14(19)20)17-13(18)8-9-10(15)5-4-6-11(9)16/h2-6,12H,7-8H2,1H3,(H,17,18)(H,19,20)/b3-2+.
What are the key properties of (E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid has a molecular weight of 283.27 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120694231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).