2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C27H26N2O5 — CID 67306285

IUPAC2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCOc1ccccc1C(=O)Nc1ccc(-c2ccc3c(c2)C(=O)N(C(C(=O)O)C(C)C)C3)cc1
InChIInChI=1S/C27H26N2O5/c1-16(2)24(27(32)33)29-15-19-9-8-18(14-22(19)26(29)31)17-10-12-20(13-11-17)28-25(30)21-6-4-5-7-23(21)34-3/h4-14,16,24H,15H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyLKHCYMSLVPDPBI-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.68
Rot. Bonds7

About 2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67306285) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID67306285
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCOc1ccccc1C(=O)Nc1ccc(-c2ccc3c(c2)C(=O)N(C(C(=O)O)C(C)C)C3)cc1
InChIInChI=1S/C27H26N2O5/c1-16(2)24(27(32)33)29-15-19-9-8-18(14-22(19)26(29)31)17-10-12-20(13-11-17)28-25(30)21-6-4-5-7-23(21)34-3/h4-14,16,24H,15H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyLKHCYMSLVPDPBI-UHFFFAOYSA-N
XLogP4.68
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67308447
3-methyl-2-[3-oxo-5-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307038
3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307027
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 67307365
(2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 70975320
(2S)-2-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 53303121
(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306243
methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 53303741
(2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67305919
(2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306030
3-methyl-2-[3-oxo-5-[4-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67306447

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67306285) is 2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is COc1ccccc1C(=O)Nc1ccc(-c2ccc3c(c2)C(=O)N(C(C(=O)O)C(C)C)C3)cc1.
What is the InChIKey of 2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is LKHCYMSLVPDPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16(2)24(27(32)33)29-15-19-9-8-18(14-22(19)26(29)31)17-10-12-20(13-11-17)28-25(30)21-6-4-5-7-23(21)34-3/h4-14,16,24H,15H2,1-3H3,(H,28,30)(H,32,33).
What are the key properties of 2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 458.51 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67306285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).