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

C15H20FNO4 — CID 61137913

IUPAC(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCOc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO4/c1-10(2)9-13(15(19)20)17-14(18)7-8-21-12-5-3-11(16)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyDROKYWSPGRRJEQ-ZDUSSCGKSA-N
MW297.33 g/mol
LogP2.21
Rot. Bonds8

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

(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid (PubChem CID 61137913) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
PubChem CID61137913
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCOc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO4/c1-10(2)9-13(15(19)20)17-14(18)7-8-21-12-5-3-11(16)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyDROKYWSPGRRJEQ-ZDUSSCGKSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927074
(2R)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927075
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 107144586
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid
CID 61153383
3-(4-fluorophenoxy)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43060182
2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4732780
2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
CID 43355187
(2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119363891
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid (CID 61137913) is (2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCOc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid?
The InChIKey is DROKYWSPGRRJEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-10(2)9-13(15(19)20)17-14(18)7-8-21-12-5-3-11(16)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid?
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.21, 8 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]-4-methylpentanoic acid is sourced from PubChem (CID 61137913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).