2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid

C13H15F2NO4 — CID 119172006

IUPAC2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCOc1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO4/c1-16(8-13(18)19)12(17)3-2-6-20-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)
InChIKeySZGCKCWVGJKTBL-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.67
Rot. Bonds7

About 2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid

2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid (PubChem CID 119172006) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid
PubChem CID119172006
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCOc1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO4/c1-16(8-13(18)19)12(17)3-2-6-20-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)
InChIKeySZGCKCWVGJKTBL-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid
CID 43356123
N-(1-aminopropan-2-yl)-4-(2,4-difluorophenoxy)-N-methylbutanamide;hydrochloride
CID 119581560
2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid
CID 119171811
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-methylamino]acetic acid
CID 43239764
2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid
CID 84557633
2-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]acetic acid
CID 43356257
6-[2-(2-fluorophenoxy)ethyl-methylamino]-6-oxohexanoic acid
CID 60952825
2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid
CID 119346356
2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid
CID 119172218
2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid
CID 119187526
(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699638
5-[(2,4-difluorophenyl)methyl-methylamino]-5-oxopentanoic acid
CID 54874892

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid?
The IUPAC name of 2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid (CID 119172006) is 2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)CCCOc1ccc(F)cc1F.
What is the InChIKey of 2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid?
The InChIKey is SZGCKCWVGJKTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-16(8-13(18)19)12(17)3-2-6-20-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid?
2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid has a molecular weight of 287.26 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid is sourced from PubChem (CID 119172006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).