4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid

C20H22FNO3 — CID 119200963

IUPAC4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid
SMILESCC(CC(=O)NC(CCC(=O)O)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C20H22FNO3/c1-14(16-8-5-9-17(21)13-16)12-19(23)22-18(10-11-20(24)25)15-6-3-2-4-7-15/h2-9,13-14,18H,10-12H2,1H3,(H,22,23)(H,24,25)
InChIKeyCAIZIKNIFLEMDR-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.04
Rot. Bonds8

About 4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid

4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid (PubChem CID 119200963) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid
PubChem CID119200963
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid
SMILESCC(CC(=O)NC(CCC(=O)O)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C20H22FNO3/c1-14(16-8-5-9-17(21)13-16)12-19(23)22-18(10-11-20(24)25)15-6-3-2-4-7-15/h2-9,13-14,18H,10-12H2,1H3,(H,22,23)(H,24,25)
InChIKeyCAIZIKNIFLEMDR-UHFFFAOYSA-N
XLogP4.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(3-fluorophenyl)butanoylamino]-5-phenylpentanoic acid
CID 120547220
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
2-[3-(3-fluorophenyl)butanoylamino]butanoic acid
CID 119223317
(2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid
CID 97323884
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
3-(3-fluorophenyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 86960755
4-[3-(4-fluorophenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201110
3-[ethyl-[3-(3-fluorophenyl)butanoyl]amino]propanoic acid
CID 119190914
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871
3-[3-(2-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119114018
3-(3-fluorophenyl)-N-[2-(methylamino)ethyl]butanamide
CID 119501543
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid?
The IUPAC name of 4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid (CID 119200963) is 4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid is CC(CC(=O)NC(CCC(=O)O)c1ccccc1)c1cccc(F)c1.
What is the InChIKey of 4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid?
The InChIKey is CAIZIKNIFLEMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-14(16-8-5-9-17(21)13-16)12-19(23)22-18(10-11-20(24)25)15-6-3-2-4-7-15/h2-9,13-14,18H,10-12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid?
4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid has a molecular weight of 343.40 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 119200963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).