4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid

C21H24FNO3 — CID 119201306

IUPAC4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid
SMILESCC(CCc1ccccc1F)C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C21H24FNO3/c1-15(11-12-16-7-5-6-10-18(16)22)21(26)23-19(13-14-20(24)25)17-8-3-2-4-9-17/h2-10,15,19H,11-14H2,1H3,(H,23,26)(H,24,25)
InChIKeyIRGOBRUHDLTTBJ-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.12
Rot. Bonds9

About 4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid

4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid (PubChem CID 119201306) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid
PubChem CID119201306
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid
SMILESCC(CCc1ccccc1F)C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C21H24FNO3/c1-15(11-12-16-7-5-6-10-18(16)22)21(26)23-19(13-14-20(24)25)17-8-3-2-4-9-17/h2-10,15,19H,11-14H2,1H3,(H,23,26)(H,24,25)
InChIKeyIRGOBRUHDLTTBJ-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
(2R)-2-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-2-phenylacetic acid
CID 119367658
4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
CID 79203169
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid
CID 120686341
N-(2-amino-2-phenylethyl)-4-(2-fluorophenyl)-2-methylbutanamide
CID 119527902
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid
CID 120686336
3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461619
N-[3-(aminomethyl)pentan-3-yl]-4-(2-fluorophenyl)-2-methylbutanamide
CID 119569414
4-[3-(4-fluorophenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201110
4-[(2-amino-3-methylpentanoyl)amino]-4-phenylbutanoic acid
CID 61162447
2-[2-fluoro-4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]phenyl]acetic acid
CID 122109856

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid (CID 119201306) is 4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid is CC(CCc1ccccc1F)C(=O)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is IRGOBRUHDLTTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-15(11-12-16-7-5-6-10-18(16)22)21(26)23-19(13-14-20(24)25)17-8-3-2-4-9-17/h2-10,15,19H,11-14H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid?
4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 357.43 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 119201306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).