3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid

C17H16FNO3 — CID 132893045

IUPAC3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C17H16FNO3/c1-11-2-6-13(7-3-11)16(20)19-15(17(21)22)10-12-4-8-14(18)9-5-12/h2-9,15H,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyQZNJLYDDIHPGQO-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.56
Rot. Bonds5

About 3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid

3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid (PubChem CID 132893045) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
PubChem CID132893045
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C17H16FNO3/c1-11-2-6-13(7-3-11)16(20)19-15(17(21)22)10-12-4-8-14(18)9-5-12/h2-9,15H,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyQZNJLYDDIHPGQO-UHFFFAOYSA-N
XLogP2.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 71422155
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54392610
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 177498272
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
N-[(1R)-2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-4-methylbenzamide
CID 34256707
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
CID 174493268
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid (CID 132893045) is 3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid is Cc1ccc(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid?
The InChIKey is QZNJLYDDIHPGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-11-2-6-13(7-3-11)16(20)19-15(17(21)22)10-12-4-8-14(18)9-5-12/h2-9,15H,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid?
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid has a molecular weight of 301.32 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 132893045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).