ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate

C24H28N2O6 — CID 92723066

IUPACethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C[C@H](c1ccc(OCC)c(OC)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C24H28N2O6/c1-4-31-20-11-10-16(12-21(20)30-3)19(13-22(27)25-14-23(28)32-5-2)26-15-17-8-6-7-9-18(17)24(26)29/h6-12,19H,4-5,13-15H2,1-3H3,(H,25,27)/t19-/m1/s1
InChIKeyVETOLFZMSGFIDR-LJQANCHMSA-N
MW440.50 g/mol
LogP2.86
Rot. Bonds10

About ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate

ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate (PubChem CID 92723066) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
PubChem CID92723066
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Nameethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C[C@H](c1ccc(OCC)c(OC)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C24H28N2O6/c1-4-31-20-11-10-16(12-21(20)30-3)19(13-22(27)25-14-23(28)32-5-2)26-15-17-8-6-7-9-18(17)24(26)29/h6-12,19H,4-5,13-15H2,1-3H3,(H,25,27)/t19-/m1/s1
InChIKeyVETOLFZMSGFIDR-LJQANCHMSA-N
XLogP2.86
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate with MolForge

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Related Compounds

(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723043
(3R)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723076
(3R)-N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691111
3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278196
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723063
(3R)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691037
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 92691059
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
2-[1-(4-ethoxy-3-methoxyphenyl)-4-(1,2-oxazol-3-yl)-3-oxobutyl]-3H-isoindol-1-one
CID 59636977
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate (CID 92723066) is ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate is CCOC(=O)CNC(=O)C[C@H](c1ccc(OCC)c(OC)c1)N1Cc2ccccc2C1=O.
What is the InChIKey of ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate?
The InChIKey is VETOLFZMSGFIDR-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-4-31-20-11-10-16(12-21(20)30-3)19(13-22(27)25-14-23(28)32-5-2)26-15-17-8-6-7-9-18(17)24(26)29/h6-12,19H,4-5,13-15H2,1-3H3,(H,25,27)/t19-/m1/s1.
What are the key properties of ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate?
ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate has a molecular weight of 440.50 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate is sourced from PubChem (CID 92723066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).