[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate

C24H26N2O5 — CID 7709302

IUPAC[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCC[C@@H](C)N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(C)c3C)cc2C1=O
InChIInChI=1S/C24H26N2O5/c1-6-14(3)26-22(28)18-11-10-17(12-19(18)23(26)29)24(30)31-16(5)21(27)25-20-9-7-8-13(2)15(20)4/h7-12,14,16H,6H2,1-5H3,(H,25,27)/t14-,16-/m1/s1
InChIKeyPVACSCLTAXZHPM-GDBMZVCRSA-N
MW422.48 g/mol
LogP3.88
Rot. Bonds6

About [(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate

[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7709302) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID7709302
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCC[C@@H](C)N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(C)c3C)cc2C1=O
InChIInChI=1S/C24H26N2O5/c1-6-14(3)26-22(28)18-11-10-17(12-19(18)23(26)29)24(30)31-16(5)21(27)25-20-9-7-8-13(2)15(20)4/h7-12,14,16H,6H2,1-5H3,(H,25,27)/t14-,16-/m1/s1
InChIKeyPVACSCLTAXZHPM-GDBMZVCRSA-N
XLogP3.88
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3337021
[2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 5085362
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4053690
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624535
[2-(2-chloroanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4250685
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate
CID 5095583
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2625688
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4051271
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
CID 2411746
[(2R)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 51931560
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187631
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291596

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 7709302) is [(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate is CC[C@@H](C)N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(C)c3C)cc2C1=O.
What is the InChIKey of [(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PVACSCLTAXZHPM-GDBMZVCRSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-6-14(3)26-22(28)18-11-10-17(12-19(18)23(26)29)24(30)31-16(5)21(27)25-20-9-7-8-13(2)15(20)4/h7-12,14,16H,6H2,1-5H3,(H,25,27)/t14-,16-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7709302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).