[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C24H26N2O5 — CID 8926614

IUPAC[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cccc(C(C)C)c1NC(=O)[C@@H](C)OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H26N2O5/c1-13(2)17-12-8-9-14(3)20(17)25-21(27)16(5)31-24(30)15(4)26-22(28)18-10-6-7-11-19(18)23(26)29/h6-13,15-16H,1-5H3,(H,25,27)/t15-,16+/m0/s1
InChIKeyMCZQPDUPBWVYHO-JKSUJKDBSA-N
MW422.48 g/mol
LogP3.67
Rot. Bonds6

About [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926614) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926614
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cccc(C(C)C)c1NC(=O)[C@@H](C)OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H26N2O5/c1-13(2)17-12-8-9-14(3)20(17)25-21(27)16(5)31-24(30)15(4)26-22(28)18-10-6-7-11-19(18)23(26)29/h6-13,15-16H,1-5H3,(H,25,27)/t15-,16+/m0/s1
InChIKeyMCZQPDUPBWVYHO-JKSUJKDBSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 31278107
[(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
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597640
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926243
(2S)-N-(2-methyl-6-propan-2-ylphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 38017144
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926584
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926614) is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is MCZQPDUPBWVYHO-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-13(2)17-12-8-9-14(3)20(17)25-21(27)16(5)31-24(30)15(4)26-22(28)18-10-6-7-11-19(18)23(26)29/h6-13,15-16H,1-5H3,(H,25,27)/t15-,16+/m0/s1.
What are the key properties of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 422.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).