4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid

C13H17F2NO4 — CID 82349409

IUPAC4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid
SMILESCOCCNC(CC(=O)O)C(O)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO4/c1-20-5-4-16-11(7-12(17)18)13(19)9-6-8(14)2-3-10(9)15/h2-3,6,11,13,16,19H,4-5,7H2,1H3,(H,17,18)
InChIKeyULTZLSFEYOLOIM-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.08
Rot. Bonds8

About 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid

4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid (PubChem CID 82349409) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid
PubChem CID82349409
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Name4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid
SMILESCOCCNC(CC(=O)O)C(O)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO4/c1-20-5-4-16-11(7-12(17)18)13(19)9-6-8(14)2-3-10(9)15/h2-3,6,11,13,16,19H,4-5,7H2,1H3,(H,17,18)
InChIKeyULTZLSFEYOLOIM-UHFFFAOYSA-N
XLogP1.08
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoic acid
CID 82349399
1-(2,5-difluorophenyl)-2-(2-methoxyethylamino)propan-1-ol
CID 82316157
methyl 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-hydroxyethylamino)butanoate
CID 82349423
4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322430
4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid
CID 82347951
4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid
CID 82322860
N-[(1R,2S,4S)-1-(2,5-difluorophenyl)-1,4,5-trihydroxypentan-2-yl]acetamide
CID 140922985
4-fluoro-2-[(1S)-1-(2-methoxyethylamino)ethyl]phenol
CID 97050882
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
4-hydroxy-4-(4-methoxyphenyl)-3-(3-methoxypropylamino)butanoic acid
CID 82348304
1-(2,4-difluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 43177273
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid?
The IUPAC name of 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid (CID 82349409) is 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid?
The canonical SMILES for 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid is COCCNC(CC(=O)O)C(O)c1cc(F)ccc1F.
What is the InChIKey of 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid?
The InChIKey is ULTZLSFEYOLOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4/c1-20-5-4-16-11(7-12(17)18)13(19)9-6-8(14)2-3-10(9)15/h2-3,6,11,13,16,19H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid?
4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid has a molecular weight of 289.28 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid is sourced from PubChem (CID 82349409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).