2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid

C16H24FNO3 — CID 106807129

IUPAC2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid
SMILESCCNC(CC)(CCCOc1ccc(F)c(C)c1)C(=O)O
InChIInChI=1S/C16H24FNO3/c1-4-16(15(19)20,18-5-2)9-6-10-21-13-7-8-14(17)12(3)11-13/h7-8,11,18H,4-6,9-10H2,1-3H3,(H,19,20)
InChIKeyLZNWPAWTYPZJQF-UHFFFAOYSA-N
MW297.37 g/mol
LogP3.14
Rot. Bonds9

About 2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid

2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid (PubChem CID 106807129) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is 2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid
PubChem CID106807129
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Name2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid
SMILESCCNC(CC)(CCCOc1ccc(F)c(C)c1)C(=O)O
InChIInChI=1S/C16H24FNO3/c1-4-16(15(19)20,18-5-2)9-6-10-21-13-7-8-14(17)12(3)11-13/h7-8,11,18H,4-6,9-10H2,1-3H3,(H,19,20)
InChIKeyLZNWPAWTYPZJQF-UHFFFAOYSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 53.14
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

(2S,4S)-4-(3-fluoro-phenoxymethyl)-pyrrolidine-2-carboxylic acid
CID 10376960
(4S)-5-methoxy-5-oxo-4-[[(E)-3-(3-phenoxyphenyl)prop-2-enyl]amino]pentanoic acid
CID 44302489
5-O-tert-butyl 1-O-methyl (2S)-2-[[(E)-3-(3-phenoxyphenyl)prop-2-enyl]amino]pentanedioate
CID 44302531
5-(1,1-Dimethylethyl) hydrogen N-[(2E)-3-(3-phenoxyphenyl)-2-propen-1-yl]-L-glutamate
CID 44302532
(2S)-2-[[(E)-3-(3-phenoxyphenyl)prop-2-enyl]amino]pentanedioic acid
CID 44302533
US20250268854, Example 140
CID 167496432
US20250268854, Example 74
CID 167496519
US20250268854, Example 34
CID 167496533
US20250268854, Example 29
CID 167496544
5-benzyl N-(t-boc)-glutamate
CID 129837196
(2S,4S)-4-[(2,3-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid
CID 9992608
(2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid
CID 10332669

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid?
The IUPAC name of 2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid (CID 106807129) is 2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid.
What is the SMILES notation for 2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid?
The canonical SMILES for 2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid is CCNC(CC)(CCCOc1ccc(F)c(C)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid?
The InChIKey is LZNWPAWTYPZJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-4-16(15(19)20,18-5-2)9-6-10-21-13-7-8-14(17)12(3)11-13/h7-8,11,18H,4-6,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid?
2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid has a molecular weight of 297.37 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(ethylamino)-5-(4-fluoro-3-methylphenoxy)pentanoic acid is sourced from PubChem (CID 106807129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).