3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid

C13H16FNO4 — CID 54898966

IUPAC3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-3-15(7-6-12(16)17)13(18)9-4-5-11(19-2)10(14)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyWRJCFZXZVPXNCL-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.77
Rot. Bonds6

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

3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid (PubChem CID 54898966) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid
PubChem CID54898966
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-3-15(7-6-12(16)17)13(18)9-4-5-11(19-2)10(14)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyWRJCFZXZVPXNCL-UHFFFAOYSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide
CID 55131775
3-[ethyl-(3-methoxy-4-methylbenzoyl)amino]propanoic acid
CID 54898498
3-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 86906434
3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid
CID 119191439
3-[(4-cyclopentyloxy-3-methoxybenzoyl)-ethylamino]propanoic acid
CID 119191501
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
N,N-diethyl-2-(3-fluoro-4-methoxyphenyl)-2-oxoacetamide
CID 94270213
3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide
CID 78970638
3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid
CID 119191017
3-[(4-fluoro-3-methoxybenzoyl)-methylamino]propanoic acid
CID 81283720
N-(3-aminopropyl)-N-ethyl-3,4-dimethoxybenzamide
CID 43319202

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid (CID 54898966) is 3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of 3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid?
The InChIKey is WRJCFZXZVPXNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-3-15(7-6-12(16)17)13(18)9-4-5-11(19-2)10(14)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid?
3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 54898966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).