2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid

C20H27NO5 — CID 118986769

IUPAC2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)CC1C(=O)N(C(CC(C)C)C(=O)O)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C20H27NO5/c1-11(2)9-15-17(13-5-7-14(22)8-6-13)19(24)21(18(15)23)16(20(25)26)10-12(3)4/h5-8,11-12,15-17,22H,9-10H2,1-4H3,(H,25,26)
InChIKeyFZBQZAKEZMXGDP-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.01
Rot. Bonds7

About 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid

2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid (PubChem CID 118986769) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid
PubChem CID118986769
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)CC1C(=O)N(C(CC(C)C)C(=O)O)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C20H27NO5/c1-11(2)9-15-17(13-5-7-14(22)8-6-13)19(24)21(18(15)23)16(20(25)26)10-12(3)4/h5-8,11-12,15-17,22H,9-10H2,1-4H3,(H,25,26)
InChIKeyFZBQZAKEZMXGDP-UHFFFAOYSA-N
XLogP3.01
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid (CID 118986769) is 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid is CC(C)CC1C(=O)N(C(CC(C)C)C(=O)O)C(=O)C1c1ccc(O)cc1.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid?
The InChIKey is FZBQZAKEZMXGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-11(2)9-15-17(13-5-7-14(22)8-6-13)19(24)21(18(15)23)16(20(25)26)10-12(3)4/h5-8,11-12,15-17,22H,9-10H2,1-4H3,(H,25,26).
What are the key properties of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid?
2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid has a molecular weight of 361.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 118986769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).