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

C22H21NO5 — CID 8942442

IUPACphenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO5/c1-3-14(2)19(22(27)28-13-18(24)15-9-5-4-6-10-15)23-20(25)16-11-7-8-12-17(16)21(23)26/h4-12,14,19H,3,13H2,1-2H3/t14-,19-/m0/s1
InChIKeyNDHVYBKNVAVOBK-LIRRHRJNSA-N
MW379.41 g/mol
LogP3.12
Rot. Bonds7

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

phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 8942442) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Namephenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID8942442
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namephenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO5/c1-3-14(2)19(22(27)28-13-18(24)15-9-5-4-6-10-15)23-20(25)16-11-7-8-12-17(16)21(23)26/h4-12,14,19H,3,13H2,1-2H3/t14-,19-/m0/s1
InChIKeyNDHVYBKNVAVOBK-LIRRHRJNSA-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'}

Analyze phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748005
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 8666972
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55322986
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926289
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919964
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942607
[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748000
phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2883052

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 8942442) is phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is NDHVYBKNVAVOBK-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H21NO5/c1-3-14(2)19(22(27)28-13-18(24)15-9-5-4-6-10-15)23-20(25)16-11-7-8-12-17(16)21(23)26/h4-12,14,19H,3,13H2,1-2H3/t14-,19-/m0/s1.
What are the key properties of phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-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,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 8942442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).