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

C19H20FNO3 — CID 119165629

IUPAC4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
SMILESCC(CCc1cccc(F)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20FNO3/c1-13(5-6-14-3-2-4-17(20)11-14)18(22)21-12-15-7-9-16(10-8-15)19(23)24/h2-4,7-11,13H,5-6,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyPWZDXJGIJXZBRA-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.41
Rot. Bonds7

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

4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid (PubChem CID 119165629) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
PubChem CID119165629
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
SMILESCC(CCc1cccc(F)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20FNO3/c1-13(5-6-14-3-2-4-17(20)11-14)18(22)21-12-15-7-9-16(10-8-15)19(23)24/h2-4,7-11,13H,5-6,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyPWZDXJGIJXZBRA-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-fluorophenyl)-N-[[2-(hydroxymethyl)phenyl]methyl]-2-methylbutanamide
CID 111477260
2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245359
(2R)-4-(3-fluorophenyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 96559898
N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide
CID 119405222
4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122019912
N-[(2R)-2-(ethylamino)propyl]-4-(3-fluorophenyl)-2-methylbutanamide
CID 120652249
2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid
CID 115186223
(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 119366770
2-amino-N-[(3-fluorophenyl)methyl]propanamide
CID 43123316
4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 62838380
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(3-fluorophenyl)-2-methylbutanamide
CID 119605825
4-[3-(3-fluorophenyl)propanoyl]benzoic acid
CID 82123939

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid (CID 119165629) is 4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid is CC(CCc1cccc(F)c1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid?
The InChIKey is PWZDXJGIJXZBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-13(5-6-14-3-2-4-17(20)11-14)18(22)21-12-15-7-9-16(10-8-15)19(23)24/h2-4,7-11,13H,5-6,12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid?
4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid has a molecular weight of 329.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119165629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).