4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid

C21H24FNO3 — CID 120546910

IUPAC4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid
SMILESCC(CC(=O)NC(CCC(=O)O)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO3/c1-15(17-7-9-18(22)10-8-17)13-20(24)23-19(11-12-21(25)26)14-16-5-3-2-4-6-16/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)
InChIKeyMLRVCIOFNBWDKJ-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.91
Rot. Bonds9

About 4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid

4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid (PubChem CID 120546910) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid
PubChem CID120546910
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid
SMILESCC(CC(=O)NC(CCC(=O)O)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO3/c1-15(17-7-9-18(22)10-8-17)13-20(24)23-19(11-12-21(25)26)14-16-5-3-2-4-6-16/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)
InChIKeyMLRVCIOFNBWDKJ-UHFFFAOYSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(3-fluorophenyl)butanoylamino]-5-phenylpentanoic acid
CID 120547220
(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119366490
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
4-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoylamino]-5-phenylpentanoic acid
CID 122004564
4-[[2-(aminomethyl)-3-(4-fluorophenyl)propanoyl]amino]-5-phenylpentanoic acid
CID 154870589
4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
CID 120546684
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-phenylbutanamide
CID 46828416
(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
CID 119244525
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
4-[[2-(4-fluorophenyl)-2-hydroxypropyl]carbamoylamino]-5-phenylpentanoic acid
CID 122028240
(4R)-4-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-5-phenylpentanoic acid
CID 122210174

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid (CID 120546910) is 4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid is CC(CC(=O)NC(CCC(=O)O)Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid?
The InChIKey is MLRVCIOFNBWDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-15(17-7-9-18(22)10-8-17)13-20(24)23-19(11-12-21(25)26)14-16-5-3-2-4-6-16/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid?
4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid has a molecular weight of 357.43 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 120546910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).