3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid

C12H14FNO4 — CID 107674771

IUPAC3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(O)cc1F
InChIInChI=1S/C12H14FNO4/c1-2-14(6-5-11(16)17)12(18)9-4-3-8(15)7-10(9)13/h3-4,7,15H,2,5-6H2,1H3,(H,16,17)
InChIKeyNTDNPTVDWXSBLO-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.47
Rot. Bonds5

About 3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid

3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid (PubChem CID 107674771) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
PubChem CID107674771
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(O)cc1F
InChIInChI=1S/C12H14FNO4/c1-2-14(6-5-11(16)17)12(18)9-4-3-8(15)7-10(9)13/h3-4,7,15H,2,5-6H2,1H3,(H,16,17)
InChIKeyNTDNPTVDWXSBLO-UHFFFAOYSA-N
XLogP1.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloroethyl)-N-ethyl-2-fluoro-4-hydroxybenzamide
CID 107677539
N-(3-bromopropyl)-N-ethyl-2-fluoro-4-hydroxybenzamide
CID 107677720
2-[(2-fluoro-4-hydroxybenzoyl)-propylamino]acetic acid
CID 107674770
N-[2-(dimethylamino)ethyl]-2-fluoro-4-hydroxy-N-propylbenzamide
CID 104929967
3-[cyclopropyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
CID 107674735
N-ethyl-2,4-difluoro-N-(2-hydroxyethyl)benzamide
CID 60653825
N-ethyl-2-fluoro-4-methyl-N-propylbenzamide
CID 79779356
3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
CID 54898490
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
N-(2-bromoethyl)-N-ethyl-2,4-difluorobenzamide
CID 80661130
3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid
CID 75516401
3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid
CID 81267764

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid (CID 107674771) is 3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(O)cc1F.
What is the InChIKey of 3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid?
The InChIKey is NTDNPTVDWXSBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-2-14(6-5-11(16)17)12(18)9-4-3-8(15)7-10(9)13/h3-4,7,15H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid?
3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 107674771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).