1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C17H22N2O5 — CID 43859878

IUPAC1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(CCN)C1c1ccc(O)cc1O
InChIInChI=1S/C17H22N2O5/c1-9(2)7-13(22)14-15(11-4-3-10(20)8-12(11)21)19(6-5-18)17(24)16(14)23/h3-4,8-9,15,20-21,23H,5-7,18H2,1-2H3
InChIKeyZBZHRPGUIKLILK-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.37
Rot. Bonds6

About 1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 43859878) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID43859878
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(CCN)C1c1ccc(O)cc1O
InChIInChI=1S/C17H22N2O5/c1-9(2)7-13(22)14-15(11-4-3-10(20)8-12(11)21)19(6-5-18)17(24)16(14)23/h3-4,8-9,15,20-21,23H,5-7,18H2,1-2H3
InChIKeyZBZHRPGUIKLILK-UHFFFAOYSA-N
XLogP1.37
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43860013
1-(2-aminoethyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43859884
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108648628
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108646006
4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108647386
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108603176
2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108580522
4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108643985
4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3-methylbutanoyl)-1-propyl-2H-pyrrol-5-one
CID 108664085
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108619946
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108605525

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 43859878) is 1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(CCN)C1c1ccc(O)cc1O.
What is the InChIKey of 1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is ZBZHRPGUIKLILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-9(2)7-13(22)14-15(11-4-3-10(20)8-12(11)21)19(6-5-18)17(24)16(14)23/h3-4,8-9,15,20-21,23H,5-7,18H2,1-2H3.
What are the key properties of 1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 334.37 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 43859878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).