[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C23H24N2O5 — CID 8926214

IUPAC[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C23H24N2O5/c1-13-9-10-17(11-14(13)2)15(3)24-20(26)12-30-23(29)16(4)25-21(27)18-7-5-6-8-19(18)22(25)28/h5-11,15-16H,12H2,1-4H3,(H,24,26)/t15-,16-/m1/s1
InChIKeyNLQFBSWRVTVSEM-HZPDHXFCSA-N
MW408.45 g/mol
LogP2.71
Rot. Bonds6

About [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926214) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926214
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C23H24N2O5/c1-13-9-10-17(11-14(13)2)15(3)24-20(26)12-30-23(29)16(4)25-21(27)18-7-5-6-8-19(18)22(25)28/h5-11,15-16H,12H2,1-4H3,(H,24,26)/t15-,16-/m1/s1
InChIKeyNLQFBSWRVTVSEM-HZPDHXFCSA-N
XLogP2.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.71
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

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521657
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597640
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8570162
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8570098
[2-(2,4-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1182293
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597116
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 7211481
[2-oxo-2-(2-phenoxyethylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521652
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775249
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596980

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926214) is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc([C@@H](C)NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1C.
What is the InChIKey of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NLQFBSWRVTVSEM-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-13-9-10-17(11-14(13)2)15(3)24-20(26)12-30-23(29)16(4)25-21(27)18-7-5-6-8-19(18)22(25)28/h5-11,15-16H,12H2,1-4H3,(H,24,26)/t15-,16-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 408.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).