[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C21H20N2O6 — CID 8926584

IUPAC[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H20N2O6/c1-12(23-19(25)16-9-4-5-10-17(16)20(23)26)21(27)29-13(2)18(24)22-14-7-6-8-15(11-14)28-3/h4-13H,1-3H3,(H,22,24)/t12-,13-/m1/s1
InChIKeyNHQGLKIZHQJSSP-CHWSQXEVSA-N
MW396.40 g/mol
LogP2.25
Rot. Bonds6

About [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926584) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926584
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H20N2O6/c1-12(23-19(25)16-9-4-5-10-17(16)20(23)26)21(27)29-13(2)18(24)22-14-7-6-8-15(11-14)28-3/h4-13H,1-3H3,(H,22,24)/t12-,13-/m1/s1
InChIKeyNHQGLKIZHQJSSP-CHWSQXEVSA-N
XLogP2.25
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)propanamide
CID 679819
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951292
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596961
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596951
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926576
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926243
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926434
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 31278107
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597285
(2S)-N-(3-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688866
methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926584) is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is COc1cccc(NC(=O)[C@@H](C)OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NHQGLKIZHQJSSP-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12(23-19(25)16-9-4-5-10-17(16)20(23)26)21(27)29-13(2)18(24)22-14-7-6-8-15(11-14)28-3/h4-13H,1-3H3,(H,22,24)/t12-,13-/m1/s1.
What are the key properties of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 396.40 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).