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

C20H20N2O5 — CID 87748558

IUPAC[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate
SMILESCOc1ccc(C(CC(=O)NOC(C)=O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O5/c1-13(23)27-21-19(24)11-18(14-7-9-16(26-2)10-8-14)22-12-15-5-3-4-6-17(15)20(22)25/h3-10,18H,11-12H2,1-2H3,(H,21,24)
InChIKeyXXLVWUVURFWRDH-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.38
Rot. Bonds5

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

[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate (PubChem CID 87748558) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate.

Molecular Properties

Compound Name[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate
PubChem CID87748558
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate
SMILESCOc1ccc(C(CC(=O)NOC(C)=O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O5/c1-13(23)27-21-19(24)11-18(14-7-9-16(26-2)10-8-14)22-12-15-5-3-4-6-17(15)20(22)25/h3-10,18H,11-12H2,1-2H3,(H,21,24)
InChIKeyXXLVWUVURFWRDH-UHFFFAOYSA-N
XLogP2.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetic acid
CID 69217122
(3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690871
3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277908
3-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277936
N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277871
methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate
CID 46277925
(3S)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690856
N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277902
N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277875
(3S)-3-(4-methoxyphenyl)-N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706304
(3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 92690878
2-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46277897

Frequently Asked Questions

What is the IUPAC name of [[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate?
The IUPAC name of [[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate (CID 87748558) is [[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate.
What is the SMILES notation for [[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate?
The canonical SMILES for [[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate is COc1ccc(C(CC(=O)NOC(C)=O)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of [[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate?
The InChIKey is XXLVWUVURFWRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-13(23)27-21-19(24)11-18(14-7-9-16(26-2)10-8-14)22-12-15-5-3-4-6-17(15)20(22)25/h3-10,18H,11-12H2,1-2H3,(H,21,24).
What are the key properties of [[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate?
[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate has a molecular weight of 368.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate is sourced from PubChem (CID 87748558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).