3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid

C24H26N2O6 — CID 22177176

IUPAC3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
SMILESCCOc1cc(C(CC(=O)O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC
InChIInChI=1S/C24H26N2O6/c1-3-32-20-11-15(9-10-19(20)31-2)18(12-21(27)28)26-13-16-5-4-6-17(22(16)24(26)30)25-23(29)14-7-8-14/h4-6,9-11,14,18H,3,7-8,12-13H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyNQEMZQAMJMYHSF-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.61
Rot. Bonds9

About 3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid

3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid (PubChem CID 22177176) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
PubChem CID22177176
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
SMILESCCOc1cc(C(CC(=O)O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC
InChIInChI=1S/C24H26N2O6/c1-3-32-20-11-15(9-10-19(20)31-2)18(12-21(27)28)26-13-16-5-4-6-17(22(16)24(26)30)25-23(29)14-7-8-14/h4-6,9-11,14,18H,3,7-8,12-13H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyNQEMZQAMJMYHSF-UHFFFAOYSA-N
XLogP3.61
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate
CID 58620214
N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride
CID 69474028
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 10413688
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 58620213
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 173102543
deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 159044435
3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide
CID 70331545
tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate
CID 87298219
N-[5-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;N-[5-deuterio-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 159027135
3-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-1,1-dimethylurea
CID 11598090
[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-3-oxo-1H-isoindol-4-yl]carbamic acid;cyclopropane
CID 68953148
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride
CID 159094651

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid (CID 22177176) is 3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid is CCOc1cc(C(CC(=O)O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC.
What is the InChIKey of 3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid?
The InChIKey is NQEMZQAMJMYHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-3-32-20-11-15(9-10-19(20)31-2)18(12-21(27)28)26-13-16-5-4-6-17(22(16)24(26)30)25-23(29)14-7-8-14/h4-6,9-11,14,18H,3,7-8,12-13H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of 3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid?
3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid has a molecular weight of 438.48 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 22177176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).