ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate

C24H26N2O7 — CID 153353207

IUPACethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(OCC)c1)N1C(=O)c2cccc(NC(C)=O)c2C1=O
InChIInChI=1S/C24H26N2O7/c1-5-32-20-12-15(10-11-19(20)31-4)18(13-21(28)33-6-2)26-23(29)16-8-7-9-17(25-14(3)27)22(16)24(26)30/h7-12,18H,5-6,13H2,1-4H3,(H,25,27)/t18-/m0/s1
InChIKeyPXSPKGNIQSFKOB-SFHVURJKSA-N
MW454.48 g/mol
LogP3.34
Rot. Bonds9

About ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate

ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate (PubChem CID 153353207) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
PubChem CID153353207
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Nameethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(OCC)c1)N1C(=O)c2cccc(NC(C)=O)c2C1=O
InChIInChI=1S/C24H26N2O7/c1-5-32-20-12-15(10-11-19(20)31-4)18(13-21(28)33-6-2)26-23(29)16-8-7-9-17(25-14(3)27)22(16)24(26)30/h7-12,18H,5-6,13H2,1-4H3,(H,25,27)/t18-/m0/s1
InChIKeyPXSPKGNIQSFKOB-SFHVURJKSA-N
XLogP3.34
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 86594096
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758319
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
CID 151632184
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate
CID 86594103
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
N-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 67417651
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-[formyl(hydroxy)amino]propyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 22387259
methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353205
3-(3-ethoxy-4-methoxyphenyl)-N-hydroxy-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanamide
CID 142645659
acetyl acetate;4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;methane;sulfane
CID 161488445

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate (CID 153353207) is ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate is CCOC(=O)C[C@@H](c1ccc(OC)c(OCC)c1)N1C(=O)c2cccc(NC(C)=O)c2C1=O.
What is the InChIKey of ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate?
The InChIKey is PXSPKGNIQSFKOB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-5-32-20-12-15(10-11-19(20)31-4)18(13-21(28)33-6-2)26-23(29)16-8-7-9-17(25-14(3)27)22(16)24(26)30/h7-12,18H,5-6,13H2,1-4H3,(H,25,27)/t18-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate?
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate has a molecular weight of 454.48 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate is sourced from PubChem (CID 153353207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).