3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid

C19H20FNO5 — CID 119214305

IUPAC3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)C(C)Cc2cccc(F)c2)c1OC
InChIInChI=1S/C19H20FNO5/c1-11(7-12-5-4-6-14(20)8-12)18(22)21-15-9-13(19(23)24)10-16(25-2)17(15)26-3/h4-6,8-11H,7H2,1-3H3,(H,21,22)(H,23,24)
InChIKeySHHZOPJMVNQZFY-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.36
Rot. Bonds7

About 3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid

3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 119214305) has the molecular formula C19H20FNO5 and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID119214305
Molecular FormulaC19H20FNO5
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Name3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)C(C)Cc2cccc(F)c2)c1OC
InChIInChI=1S/C19H20FNO5/c1-11(7-12-5-4-6-14(20)8-12)18(22)21-15-9-13(19(23)24)10-16(25-2)17(15)26-3/h4-6,8-11H,7H2,1-3H3,(H,21,22)(H,23,24)
InChIKeySHHZOPJMVNQZFY-UHFFFAOYSA-N
XLogP3.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
3-(3-fluorophenyl)-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 48850397
3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
CID 120606615
3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214504
3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid
CID 119214268
(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 124628719
N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 122156072
(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887779
(2R)-2-[[(2R)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887788
3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214256
1-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 119176556
3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid
CID 119214379

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid (CID 119214305) is 3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(NC(=O)C(C)Cc2cccc(F)c2)c1OC.
What is the InChIKey of 3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is SHHZOPJMVNQZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5/c1-11(7-12-5-4-6-14(20)8-12)18(22)21-15-9-13(19(23)24)10-16(25-2)17(15)26-3/h4-6,8-11H,7H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid?
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 361.37 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 119214305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).