2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate

C20H26NO7- — CID 176598663

IUPAC2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate
SMILESCCC(c1ccccc1)C(C(=O)[O-])C1C(=O)N(C(CO)(CO)CO)C(=O)C1C
InChIInChI=1S/C20H27NO7/c1-3-14(13-7-5-4-6-8-13)16(19(27)28)15-12(2)17(25)21(18(15)26)20(9-22,10-23)11-24/h4-8,12,14-16,22-24H,3,9-11H2,1-2H3,(H,27,28)/p-1
InChIKeyTYVLHZDGYVXZFZ-UHFFFAOYSA-M
MW392.43 g/mol
LogP-1.12
Rot. Bonds9

About 2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate

2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate (PubChem CID 176598663) has the molecular formula C20H26NO7- and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate.

Molecular Properties

Compound Name2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate
PubChem CID176598663
Molecular FormulaC20H26NO7-
Molecular Weight392.43 g/mol
Exact Mass392.17
IUPAC Name2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate
SMILESCCC(c1ccccc1)C(C(=O)[O-])C1C(=O)N(C(CO)(CO)CO)C(=O)C1C
InChIInChI=1S/C20H27NO7/c1-3-14(13-7-5-4-6-8-13)16(19(27)28)15-12(2)17(25)21(18(15)26)20(9-22,10-23)11-24/h4-8,12,14-16,22-24H,3,9-11H2,1-2H3,(H,27,28)/p-1
InChIKeyTYVLHZDGYVXZFZ-UHFFFAOYSA-M
XLogP-1.12
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid
CID 54265099
[3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate
CID 22986479
2-ethyl-4-hydroxy-3-phenylbutanoic acid
CID 57232329
3,4-diphenylhexanoic acid
CID 153127747
1-butyl-3-(1,3-diphenylbutyl)-4-methylpyrrolidine-2,5-dione
CID 118410529
2-ethyl-3-(1-phenylpropyl)butanedioic acid
CID 20603732
1-[3-(dimethylamino)propyl]-3-(1,3-diphenylpentyl)-4-methylpyrrolidine-2,5-dione
CID 118410035
[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
2-ethyl-3-phenylpentanamide
CID 59893710
(2S)-3-phenylpentan-2-ol
CID 45048673
3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107863631
2-ethyl-4-phenyl-3-propylhexanoic acid
CID 70503119

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate?
The IUPAC name of 2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate (CID 176598663) is 2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate.
What is the SMILES notation for 2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate?
The canonical SMILES for 2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate is CCC(c1ccccc1)C(C(=O)[O-])C1C(=O)N(C(CO)(CO)CO)C(=O)C1C.
What is the InChIKey of 2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate?
The InChIKey is TYVLHZDGYVXZFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27NO7/c1-3-14(13-7-5-4-6-8-13)16(19(27)28)15-12(2)17(25)21(18(15)26)20(9-22,10-23)11-24/h4-8,12,14-16,22-24H,3,9-11H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate?
2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate has a molecular weight of 392.43 g/mol, XLogP of -1.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate is sourced from PubChem (CID 176598663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).