3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid

C19H16N2O6 — CID 2233278

IUPAC3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1
InChIInChI=1S/C19H16N2O6/c1-27-13-4-2-3-11(9-13)17(24)20-12-5-6-14-15(10-12)19(26)21(18(14)25)8-7-16(22)23/h2-6,9-10H,7-8H2,1H3,(H,20,24)(H,22,23)
InChIKeyWDCSJMWXTKAPPE-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.02
Rot. Bonds6

About 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid

3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 2233278) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID2233278
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1
InChIInChI=1S/C19H16N2O6/c1-27-13-4-2-3-11(9-13)17(24)20-12-5-6-14-15(10-12)19(26)21(18(14)25)8-7-16(22)23/h2-6,9-10H,7-8H2,1H3,(H,20,24)(H,22,23)
InChIKeyWDCSJMWXTKAPPE-UHFFFAOYSA-N
XLogP2.02
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 721269
(3S)-3-[(2S)-4-cyclohexyl-2-[(3-methoxyphenyl)formamido]butanamido]-4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)butanoic acid
CID 11249688
(3S)-4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-3-[(2S)-2-[(3-methoxyphenyl)formamido]-4,4-dimethylpentanamido]butanoic acid
CID 11496988
Methyl-carbamic acid 3-({ethyl-[5-(5-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-pentyl]-amino}-methyl)-phenyl ester
CID 15157517
2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid
CID 2943611
2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5309875
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-methoxy-phenyl)-propionamide
CID 682229
N-[2-(4-Methoxy-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]-acetamide
CID 656043
2-(4-Methoxyphenyl)-3-oxo-N-[4-(propan-2-YL)phenyl]-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990960
2-(4-Methoxyphenyl)-N-(4-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990962
Methyl 3-(5-amino-1,3-dioxoisoindolin-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
CID 461666
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 1349589

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid (CID 2233278) is 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid is COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1.
What is the InChIKey of 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is WDCSJMWXTKAPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-27-13-4-2-3-11(9-13)17(24)20-12-5-6-14-15(10-12)19(26)21(18(14)25)8-7-16(22)23/h2-6,9-10H,7-8H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 368.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-methoxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 2233278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).