(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid

C16H18F3NO3 — CID 120693330

IUPAC(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CC(c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H18F3NO3/c1-2-3-9-13(15(22)23)20-14(21)10-12(16(17,18)19)11-7-5-4-6-8-11/h2-8,12-13H,9-10H2,1H3,(H,20,21)(H,22,23)/b3-2+
InChIKeyHRRQMMYMADOJNM-NSCUHMNNSA-N
MW329.32 g/mol
LogP3.26
Rot. Bonds7

About (E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid

(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid (PubChem CID 120693330) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is (E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid
PubChem CID120693330
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CC(c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H18F3NO3/c1-2-3-9-13(15(22)23)20-14(21)10-12(16(17,18)19)11-7-5-4-6-8-11/h2-8,12-13H,9-10H2,1H3,(H,20,21)(H,22,23)/b3-2+
InChIKeyHRRQMMYMADOJNM-NSCUHMNNSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]pentanoic acid
CID 119188017
3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 119165660
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120694231
(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692686
(E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid
CID 120693442
methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate
CID 146099713
(E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid
CID 120694145
N-(1-amino-2-methylpropan-2-yl)-4,4,4-trifluoro-3-phenylbutanamide
CID 119523136
(3R)-N-[3-(dimethylamino)-3-oxopropyl]-4,4,4-trifluoro-3-phenylbutanamide
CID 95273109

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid (CID 120693330) is (E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)CC(c1ccccc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid?
The InChIKey is HRRQMMYMADOJNM-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-2-3-9-13(15(22)23)20-14(21)10-12(16(17,18)19)11-7-5-4-6-8-11/h2-8,12-13H,9-10H2,1H3,(H,20,21)(H,22,23)/b3-2+.
What are the key properties of (E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid?
(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid has a molecular weight of 329.32 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120693330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).