[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

C24H26N2O5 — CID 8942428

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)N[C@@H](C)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H26N2O5/c1-4-15(2)21(26-22(28)18-12-8-9-13-19(18)23(26)29)24(30)31-14-20(27)25-16(3)17-10-6-5-7-11-17/h5-13,15-16,21H,4,14H2,1-3H3,(H,25,27)/t15-,16-,21-/m0/s1
InChIKeyZWXSSHUBBNPRFK-QYWGDWMGSA-N
MW422.48 g/mol
LogP3.12
Rot. Bonds8

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 8942428) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID8942428
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)N[C@@H](C)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H26N2O5/c1-4-15(2)21(26-22(28)18-12-8-9-13-19(18)23(26)29)24(30)31-14-20(27)25-16(3)17-10-6-5-7-11-17/h5-13,15-16,21H,4,14H2,1-3H3,(H,25,27)/t15-,16-,21-/m0/s1
InChIKeyZWXSSHUBBNPRFK-QYWGDWMGSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55322986
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55936614
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942574
2,2-bis(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 14542722
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926214
[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748024
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
CID 135006822
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521657
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533950

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 8942428) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCC(=O)N[C@@H](C)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is ZWXSSHUBBNPRFK-QYWGDWMGSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-15(2)21(26-22(28)18-12-8-9-13-19(18)23(26)29)24(30)31-14-20(27)25-16(3)17-10-6-5-7-11-17/h5-13,15-16,21H,4,14H2,1-3H3,(H,25,27)/t15-,16-,21-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate has a molecular weight of 422.48 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 8942428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).