3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid

C19H20FNO3 — CID 120528828

IUPAC3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid
SMILESCCC(C(=O)NCC(C(=O)O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3/c1-2-16(14-8-10-15(20)11-9-14)18(22)21-12-17(19(23)24)13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyDEVPEZARTATKBW-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.30
Rot. Bonds7

About 3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid

3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid (PubChem CID 120528828) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid
PubChem CID120528828
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid
SMILESCCC(C(=O)NCC(C(=O)O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3/c1-2-16(14-8-10-15(20)11-9-14)18(22)21-12-17(19(23)24)13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyDEVPEZARTATKBW-UHFFFAOYSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]butanamide
CID 110353349
(2S)-2-[(4-fluorophenyl)methyl]-3-[[(2S)-2-phenylbutanoyl]amino]propanamide
CID 95583434
3-(carboxyamino)-2-(4-fluorophenyl)propanoic acid
CID 155055621
N-[3-(4-fluorophenyl)prop-2-ynyl]-2-phenylbutanamide
CID 90548192
4-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120513410
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-phenylbutanamide
CID 30526386
2-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120523263
2-[2-(4-fluorophenyl)butanoylamino]propanoic acid
CID 120523636
N-(2-bromoethyl)-2-phenylbutanamide
CID 4632577
2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid
CID 120688095
(2R)-3-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-phenylpropanoic acid
CID 124724861
4-methyl-5-(2-phenylbutanoylamino)pentanoic acid
CID 82017105

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid (CID 120528828) is 3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid is CCC(C(=O)NCC(C(=O)O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid?
The InChIKey is DEVPEZARTATKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-2-16(14-8-10-15(20)11-9-14)18(22)21-12-17(19(23)24)13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid?
3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid has a molecular weight of 329.37 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 120528828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).