[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C24H26N2O5 — CID 7569043

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H26N2O5/c1-15(2)16(3)25-21(27)14-31-24(30)20(13-17-9-5-4-6-10-17)26-22(28)18-11-7-8-12-19(18)23(26)29/h4-12,15-16,20H,13-14H2,1-3H3,(H,25,27)/t16-,20-/m0/s1
InChIKeySHLUWYYYAPQUBS-JXFKEZNVSA-N
MW422.48 g/mol
LogP2.60
Rot. Bonds8

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 7569043) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID7569043
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H26N2O5/c1-15(2)16(3)25-21(27)14-31-24(30)20(13-17-9-5-4-6-10-17)26-22(28)18-11-7-8-12-19(18)23(26)29/h4-12,15-16,20H,13-14H2,1-3H3,(H,25,27)/t16-,20-/m0/s1
InChIKeySHLUWYYYAPQUBS-JXFKEZNVSA-N
XLogP2.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.60
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-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408442
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55318355
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3555018
[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55925995
[2-(2,5-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1404123
methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 55936240
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 7563108

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 7569043) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is CC(C)[C@H](C)NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is SHLUWYYYAPQUBS-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15(2)16(3)25-21(27)14-31-24(30)20(13-17-9-5-4-6-10-17)26-22(28)18-11-7-8-12-19(18)23(26)29/h4-12,15-16,20H,13-14H2,1-3H3,(H,25,27)/t16-,20-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 422.48 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 7569043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).