3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid

C17H16FNO3 — CID 141007903

IUPAC3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid
SMILESCC(Cc1ccc(F)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16FNO3/c1-11(9-12-5-7-14(18)8-6-12)16(20)19-15-4-2-3-13(10-15)17(21)22/h2-8,10-11H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyBRTANZUIHFQOHK-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.34
Rot. Bonds5

About 3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid

3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid (PubChem CID 141007903) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid
PubChem CID141007903
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid
SMILESCC(Cc1ccc(F)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16FNO3/c1-11(9-12-5-7-14(18)8-6-12)16(20)19-15-4-2-3-13(10-15)17(21)22/h2-8,10-11H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyBRTANZUIHFQOHK-UHFFFAOYSA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
CID 119219573
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654
3-(2-bromobutanoylamino)benzoic acid
CID 62854835
(2S)-N-(3-acetylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541081
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
N-(4-fluorophenyl)-3-(2-methylpropanoylamino)benzamide
CID 889139
3-(2-acetamidopropanoylamino)benzoic acid
CID 43350881
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid
CID 108795529
3-[2-(propylsulfonylamino)propanoylamino]benzoic acid
CID 43171891
3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]benzoic acid
CID 139501079

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid (CID 141007903) is 3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid is CC(Cc1ccc(F)cc1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid?
The InChIKey is BRTANZUIHFQOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-11(9-12-5-7-14(18)8-6-12)16(20)19-15-4-2-3-13(10-15)17(21)22/h2-8,10-11H,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid?
3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid has a molecular weight of 301.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 141007903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).