3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid

C13H16FNO4 — CID 81283508

IUPAC3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1cc(C(=O)NC(C)(C)CC(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4/c1-13(2,7-11(16)17)15-12(18)8-4-5-9(14)10(6-8)19-3/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyAZMPDCITKIUEQA-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.82
Rot. Bonds5

About 3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid

3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid (PubChem CID 81283508) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid
PubChem CID81283508
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1cc(C(=O)NC(C)(C)CC(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4/c1-13(2,7-11(16)17)15-12(18)8-4-5-9(14)10(6-8)19-3/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyAZMPDCITKIUEQA-UHFFFAOYSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64670730
3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672649
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81284104
2-cyclopropyl-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283788
6-[(4-fluoro-3-methoxybenzoyl)amino]hexanoic acid
CID 81283430
N-[(2S)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-3-methoxybenzamide
CID 97321512
3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 3297993
3-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 64671122
4-fluoro-N-(2-hydroxy-2-methylbutyl)-3-methoxybenzamide
CID 81003078
3-methyl-3-(naphthalene-2-carbonylamino)butanoic acid
CID 64672120
N-(3-bromopropyl)-4-fluoro-3-methoxybenzamide
CID 81284858
3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672701

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid (CID 81283508) is 3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid is COc1cc(C(=O)NC(C)(C)CC(=O)O)ccc1F.
What is the InChIKey of 3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is AZMPDCITKIUEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(2,7-11(16)17)15-12(18)8-4-5-9(14)10(6-8)19-3/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid?
3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81283508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).