3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid

C18H18FNO3 — CID 45461619

IUPAC3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)CCc1ccccc1F)c1ccccc1
InChIInChI=1S/C18H18FNO3/c19-15-9-5-4-6-13(15)10-11-17(21)20-16(12-18(22)23)14-7-2-1-3-8-14/h1-9,16H,10-12H2,(H,20,21)(H,22,23)
InChIKeyWTGUZMFDJZIQPU-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.09
Rot. Bonds7

About 3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid

3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 45461619) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid
PubChem CID45461619
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)CCc1ccccc1F)c1ccccc1
InChIInChI=1S/C18H18FNO3/c19-15-9-5-4-6-13(15)10-11-17(21)20-16(12-18(22)23)14-7-2-1-3-8-14/h1-9,16H,10-12H2,(H,20,21)(H,22,23)
InChIKeyWTGUZMFDJZIQPU-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 94831306
N-[1,2-bis(4-methoxyphenyl)ethyl]-3-(2-fluorophenyl)propanamide
CID 46820318
N-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(2-hydroxyphenyl)propanamide
CID 112835967
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-(2-fluorophenyl)-N-[(2R)-pentan-2-yl]propanamide
CID 94133800
N-(2-amino-1-phenylethyl)-2-(2-fluorophenyl)acetamide
CID 63754506
3-(2-fluorophenyl)-N-[(2S)-2-phenylpropyl]propanamide
CID 94107192
3-[3-(2-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119114018
N-(1-aminopropan-2-yl)-3-(2-fluorophenyl)propanamide
CID 110833187
4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 119201306
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
3-(4-methoxyphenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 45436465

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid (CID 45461619) is 3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)CCc1ccccc1F)c1ccccc1.
What is the InChIKey of 3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is WTGUZMFDJZIQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c19-15-9-5-4-6-13(15)10-11-17(21)20-16(12-18(22)23)14-7-2-1-3-8-14/h1-9,16H,10-12H2,(H,20,21)(H,22,23).
What are the key properties of 3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid?
3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 315.34 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 45461619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).