3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid

C20H21F2NO4 — CID 120700762

IUPAC3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid
SMILESCC(CNC(=O)CCCOc1ccc(F)cc1F)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H21F2NO4/c1-20(19(25)26,14-6-3-2-4-7-14)13-23-18(24)8-5-11-27-17-10-9-15(21)12-16(17)22/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyYJSKGTFGSGMMLU-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.28
Rot. Bonds9

About 3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid

3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid (PubChem CID 120700762) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid
PubChem CID120700762
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid
SMILESCC(CNC(=O)CCCOc1ccc(F)cc1F)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H21F2NO4/c1-20(19(25)26,14-6-3-2-4-7-14)13-23-18(24)8-5-11-27-17-10-9-15(21)12-16(17)22/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyYJSKGTFGSGMMLU-UHFFFAOYSA-N
XLogP3.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid
CID 119187526
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
3-[3-(2-fluorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 81370073
methyl 2-[4-(2,4-difluorophenoxy)butanoylamino]-2-phenylacetate
CID 60609905
4-(2,4-difluorophenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120650673
3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700687
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(2,4-difluorophenoxy)butanamide;hydrochloride
CID 119605711
3-(2-fluorophenoxy)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65109845
2-[4-(2-fluorophenoxy)butanoylamino]acetic acid
CID 110466152
3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120701596
3-[[2-(2-methoxyphenyl)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700989
4-(2,4-difluorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide
CID 56517196

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid (CID 120700762) is 3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid is CC(CNC(=O)CCCOc1ccc(F)cc1F)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid?
The InChIKey is YJSKGTFGSGMMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4/c1-20(19(25)26,14-6-3-2-4-7-14)13-23-18(24)8-5-11-27-17-10-9-15(21)12-16(17)22/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid?
3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid has a molecular weight of 377.39 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenoxy)butanoylamino]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 120700762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).