(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid

C15H20FNO4 — CID 107144586

IUPAC(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCOc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO4/c1-2-3-4-13(15(19)20)17-14(18)9-10-21-12-7-5-11(16)6-8-12/h5-8,13H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyDWRUWCSEMSLKJW-ZDUSSCGKSA-N
MW297.33 g/mol
LogP2.35
Rot. Bonds9

About (2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid

(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid (PubChem CID 107144586) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
PubChem CID107144586
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCOc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO4/c1-2-3-4-13(15(19)20)17-14(18)9-10-21-12-7-5-11(16)6-8-12/h5-8,13H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyDWRUWCSEMSLKJW-ZDUSSCGKSA-N
XLogP2.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminohexan-2-yl)-3-(4-fluorophenoxy)propanamide
CID 119665882
2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61137913
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
CID 107143886
(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid
CID 61153383
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023
(2S)-2-(3-propoxypropanoylamino)hexanoic acid
CID 94548934
2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
CID 43355187
2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 62480729
5-amino-2-[3-(4-methylphenoxy)propanoylamino]-5-oxopentanoic acid
CID 108789938
3-(4-fluorophenoxy)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43060182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid (CID 107144586) is (2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCOc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid?
The InChIKey is DWRUWCSEMSLKJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-2-3-4-13(15(19)20)17-14(18)9-10-21-12-7-5-11(16)6-8-12/h5-8,13H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid?
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid is sourced from PubChem (CID 107144586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).