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

C19H25NO5 — CID 118986774

IUPAC2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)CC1C(=O)N(C(C(=O)O)C(C)C)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C19H25NO5/c1-10(2)9-14-15(12-5-7-13(21)8-6-12)18(23)20(17(14)22)16(11(3)4)19(24)25/h5-8,10-11,14-16,21H,9H2,1-4H3,(H,24,25)
InChIKeyCENNGXFOKNBWBU-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.62
Rot. Bonds6

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

2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 118986774) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID118986774
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)CC1C(=O)N(C(C(=O)O)C(C)C)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C19H25NO5/c1-10(2)9-14-15(12-5-7-13(21)8-6-12)18(23)20(17(14)22)16(11(3)4)19(24)25/h5-8,10-11,14-16,21H,9H2,1-4H3,(H,24,25)
InChIKeyCENNGXFOKNBWBU-UHFFFAOYSA-N
XLogP2.62
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Acetyl-L-tyrosine
CID 68310
Isoleucyltyrosine
CID 342468
N-Acetyl-DL-tyrosine
CID 89216
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-YL)-3-(4-hydroxyphenyl)propanoic acid
CID 233006
DL-Leu-DL-Tyr
CID 273262
Val-Tyr
CID 7009555
Potassium Caproyl Tyrosine
CID 71587774
Oleoyl Tyrosine
CID 52922062
1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
CID 10407013
N-Dodecanoyl-L-Tyrosine
CID 6710104
H-Lys-lys-pro-tyr-ile-leu-OH
CID 24868215
N-Palmitoyl tyrosine
CID 6710112

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid (CID 118986774) is 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)CC1C(=O)N(C(C(=O)O)C(C)C)C(=O)C1c1ccc(O)cc1.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is CENNGXFOKNBWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-10(2)9-14-15(12-5-7-13(21)8-6-12)18(23)20(17(14)22)16(11(3)4)19(24)25/h5-8,10-11,14-16,21H,9H2,1-4H3,(H,24,25).
What are the key properties of 2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid?
2-[3-(4-hydroxyphenyl)-4-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 347.41 g/mol, XLogP of 2.62, 6 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]-3-methylbutanoic acid is sourced from PubChem (CID 118986774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).