(2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C30H25FN2O4 — CID 67306133

About (2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

(2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67306133) has the molecular formula C30H25FN2O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is (2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
• PubChem CID: 67306133
• Molecular Formula: C30H25FN2O4
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.18
• IUPAC Name: (2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
• SMILES: CC(C)[C@@H](C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc5ccccc5c4)c(F)c3)cc2C1=O
• InChI: InChI=1S/C30H25FN2O4/c1-17(2)27(30(36)37)33-16-23-10-8-20(14-24(23)29(33)35)21-11-12-26(25(31)15-21)32-28(34)22-9-7-18-5-3-4-6-19(18)13-22/h3-15,17,27H,16H2,1-2H3,(H,32,34)(H,36,37)/t27-/m0/s1
• InChIKey: PHIXMKOEOJGGIS-MHZLTWQESA-N
• XLogP: 5.96
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67306133) is (2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc5ccccc5c4)c(F)c3)cc2C1=O.

What is the InChIKey of (2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

The InChIKey is PHIXMKOEOJGGIS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H25FN2O4/c1-17(2)27(30(36)37)33-16-23-10-8-20(14-24(23)29(33)35)21-11-12-26(25(31)15-21)32-28(34)22-9-7-18-5-3-4-6-19(18)13-22/h3-15,17,27H,16H2,1-2H3,(H,32,34)(H,36,37)/t27-/m0/s1.

What are the key properties of (2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?

(2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 496.54 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[3-fluoro-4-(naphthalene-2-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67306133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).