(2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid

C19H24FNO5 — CID 66900217

IUPAC(2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1CC(Oc2cccc(CC(C)O)c2F)=CC1=O
InChIInChI=1S/C19H24FNO5/c1-11(2)7-15(19(24)25)21-10-14(9-17(21)23)26-16-6-4-5-13(18(16)20)8-12(3)22/h4-6,9,11-12,15,22H,7-8,10H2,1-3H3,(H,24,25)/t12?,15-/m0/s1
InChIKeyQVUVXLREQLHJEJ-CVRLYYSRSA-N
MW365.40 g/mol
LogP2.35
Rot. Bonds8

About (2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid

(2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid (PubChem CID 66900217) has the molecular formula C19H24FNO5 and a molecular weight of 365.40 g/mol. Its IUPAC name is (2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
PubChem CID66900217
Molecular FormulaC19H24FNO5
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name(2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1CC(Oc2cccc(CC(C)O)c2F)=CC1=O
InChIInChI=1S/C19H24FNO5/c1-11(2)7-15(19(24)25)21-10-14(9-17(21)23)26-16-6-4-5-13(18(16)20)8-12(3)22/h4-6,9,11-12,15,22H,7-8,10H2,1-3H3,(H,24,25)/t12?,15-/m0/s1
InChIKeyQVUVXLREQLHJEJ-CVRLYYSRSA-N
XLogP2.35
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900087
(2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid
CID 66894447
(2S)-2-[3-(3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66894370
2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 67504552
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid
CID 66894953
(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide
CID 141246912
methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate
CID 66893466
3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894716
(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride
CID 67504757
3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894847
3-(2-chlorophenoxy)-1-[(3S)-1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one
CID 160690807
2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid
CID 66894384

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid (CID 66900217) is (2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N1CC(Oc2cccc(CC(C)O)c2F)=CC1=O.
What is the InChIKey of (2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
The InChIKey is QVUVXLREQLHJEJ-CVRLYYSRSA-N. The full InChI is InChI=1S/C19H24FNO5/c1-11(2)7-15(19(24)25)21-10-14(9-17(21)23)26-16-6-4-5-13(18(16)20)8-12(3)22/h4-6,9,11-12,15,22H,7-8,10H2,1-3H3,(H,24,25)/t12?,15-/m0/s1.
What are the key properties of (2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
(2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid has a molecular weight of 365.40 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 66900217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).