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

C26H23FN2O4 — CID 67306243

IUPAC(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4cccc(F)c4)cc3)cc2C1=O
InChIInChI=1S/C26H23FN2O4/c1-15(2)23(26(32)33)29-14-19-7-6-17(13-22(19)25(29)31)16-8-10-21(11-9-16)28-24(30)18-4-3-5-20(27)12-18/h3-13,15,23H,14H2,1-2H3,(H,28,30)(H,32,33)/t23-/m0/s1
InChIKeyJTBCEELPBZJAJD-QHCPKHFHSA-N
MW446.48 g/mol
LogP4.81
Rot. Bonds6

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

(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67306243) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is (2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID67306243
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4cccc(F)c4)cc3)cc2C1=O
InChIInChI=1S/C26H23FN2O4/c1-15(2)23(26(32)33)29-14-19-7-6-17(13-22(19)25(29)31)16-8-10-21(11-9-16)28-24(30)18-4-3-5-20(27)12-18/h3-13,15,23H,14H2,1-2H3,(H,28,30)(H,32,33)/t23-/m0/s1
InChIKeyJTBCEELPBZJAJD-QHCPKHFHSA-N
XLogP4.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 70975320
(2S)-3-methyl-2-[5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67306962
(2S)-2-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 53303121
(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-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
2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 70975248
3-methyl-2-[3-oxo-5-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307038
methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731475
2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306285
3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67308322
methyl (2S)-2-[5-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67306243) is (2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4cccc(F)c4)cc3)cc2C1=O.
What is the InChIKey of (2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is JTBCEELPBZJAJD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-15(2)23(26(32)33)29-14-19-7-6-17(13-22(19)25(29)31)16-8-10-21(11-9-16)28-24(30)18-4-3-5-20(27)12-18/h3-13,15,23H,14H2,1-2H3,(H,28,30)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 446.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67306243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).