2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde

C18H18FNO4 — CID 131965188

IUPAC2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccccc1.O=CCF
InChIInChI=1S/C16H15NO3.C2H3FO/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12;3-1-2-4/h1-10,14H,11H2,(H,17,18)(H,19,20);2H,1H2
InChIKeyOWVYFKRDSSNURX-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.27
Rot. Bonds6

About 2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde

2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde (PubChem CID 131965188) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde.

Molecular Properties

Compound Name2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
PubChem CID131965188
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccccc1.O=CCF
InChIInChI=1S/C16H15NO3.C2H3FO/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12;3-1-2-4/h1-10,14H,11H2,(H,17,18)(H,19,20);2H,1H2
InChIKeyOWVYFKRDSSNURX-UHFFFAOYSA-N
XLogP2.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde 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

2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
2-benzamido-4-oxobutanoic acid
CID 19361902
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
bis(2-benzamido-3-phenylpropanoic acid);bis(platinum(4+));bis(2-pyridin-2-ylpyridine);nonahydrate
CID 51041539
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde?
The IUPAC name of 2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde (CID 131965188) is 2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde.
What is the SMILES notation for 2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde?
The canonical SMILES for 2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde is O=C(NC(Cc1ccccc1)C(=O)O)c1ccccc1.O=CCF.
What is the InChIKey of 2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde?
The InChIKey is OWVYFKRDSSNURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3.C2H3FO/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12;3-1-2-4/h1-10,14H,11H2,(H,17,18)(H,19,20);2H,1H2.
What are the key properties of 2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde?
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde has a molecular weight of 331.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde is sourced from PubChem (CID 131965188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).