phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C22H21NO5 — CID 7784391

IUPACphenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO5/c1-14(2)12-18(22(27)28-13-19(24)15-8-4-3-5-9-15)23-20(25)16-10-6-7-11-17(16)21(23)26/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1
InChIKeyWNADSGIJQUBODY-SFHVURJKSA-N
MW379.41 g/mol
LogP3.12
Rot. Bonds7

About phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 7784391) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Namephenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID7784391
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namephenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO5/c1-14(2)12-18(22(27)28-13-19(24)15-8-4-3-5-9-15)23-20(25)16-10-6-7-11-17(16)21(23)26/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1
InChIKeyWNADSGIJQUBODY-SFHVURJKSA-N
XLogP3.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3751012
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413
[2-(ethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4535034
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 2299013
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408442
[2-oxo-2-(propylamino)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408473
[2-oxo-2-(propylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 5124278
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408465
[2-(4-fluorophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3820243

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 7784391) is phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)C[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is WNADSGIJQUBODY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14(2)12-18(22(27)28-13-19(24)15-8-4-3-5-9-15)23-20(25)16-10-6-7-11-17(16)21(23)26/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 379.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 7784391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).