[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C22H20N2O6 — CID 2625688

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3OC)cc2C1=O
InChIInChI=1S/C22H20N2O6/c1-4-11-24-20(26)15-10-9-14(12-16(15)21(24)27)22(28)30-13(2)19(25)23-17-7-5-6-8-18(17)29-3/h4-10,12-13H,1,11H2,2-3H3,(H,23,25)/t13-/m0/s1
InChIKeyVVRXTUWYFDCPAS-ZDUSSCGKSA-N
MW408.41 g/mol
LogP2.66
Rot. Bonds7

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 2625688) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID2625688
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3OC)cc2C1=O
InChIInChI=1S/C22H20N2O6/c1-4-11-24-20(26)15-10-9-14(12-16(15)21(24)27)22(28)30-13(2)19(25)23-17-7-5-6-8-18(17)29-3/h4-10,12-13H,1,11H2,2-3H3,(H,23,25)/t13-/m0/s1
InChIKeyVVRXTUWYFDCPAS-ZDUSSCGKSA-N
XLogP2.66
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510707
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359835
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8601006
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 41178976
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763591
[2-(2-methoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510643
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422215
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624535
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate
CID 5095583
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483574

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 2625688) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3OC)cc2C1=O.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is VVRXTUWYFDCPAS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-4-11-24-20(26)15-10-9-14(12-16(15)21(24)27)22(28)30-13(2)19(25)23-17-7-5-6-8-18(17)29-3/h4-10,12-13H,1,11H2,2-3H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 2625688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).