[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C24H26N2O5 — CID 7187631

IUPAC[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c1
InChIInChI=1S/C24H26N2O5/c1-14(2)10-11-26-22(28)19-9-8-17(13-20(19)23(26)29)24(30)31-16(4)21(27)25-18-7-5-6-15(3)12-18/h5-9,12-14,16H,10-11H2,1-4H3,(H,25,27)/t16-/m1/s1
InChIKeyMXDIHOQSQYKQRL-MRXNPFEDSA-N
MW422.48 g/mol
LogP3.82
Rot. Bonds7

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

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7187631) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7187631
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c1
InChIInChI=1S/C24H26N2O5/c1-14(2)10-11-26-22(28)19-9-8-17(13-20(19)23(26)29)24(30)31-16(4)21(27)25-18-7-5-6-15(3)12-18/h5-9,12-14,16H,10-11H2,1-4H3,(H,25,27)/t16-/m1/s1
InChIKeyMXDIHOQSQYKQRL-MRXNPFEDSA-N
XLogP3.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 3592972
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187628
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422166
(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359835
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 8740525
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011091
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42983520
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 7187631) is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c1.
What is the InChIKey of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MXDIHOQSQYKQRL-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-14(2)10-11-26-22(28)19-9-8-17(13-20(19)23(26)29)24(30)31-16(4)21(27)25-18-7-5-6-15(3)12-18/h5-9,12-14,16H,10-11H2,1-4H3,(H,25,27)/t16-/m1/s1.
What are the key properties of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7187631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).