(2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid

C32H28N2O5 — CID 70975320

About (2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid

(2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 70975320) has the molecular formula C32H28N2O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
• PubChem CID: 70975320
• Molecular Formula: C32H28N2O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.20
• IUPAC Name: (2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
• SMILES: CC(C)[C@@H](C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4cccc(Oc5ccccc5)c4)cc3)cc2C1=O
• InChI: InChI=1S/C32H28N2O5/c1-20(2)29(32(37)38)34-19-24-12-11-22(18-28(24)31(34)36)21-13-15-25(16-14-21)33-30(35)23-7-6-10-27(17-23)39-26-8-4-3-5-9-26/h3-18,20,29H,19H2,1-2H3,(H,33,35)(H,37,38)/t29-/m0/s1
• InChIKey: DAULIUMVPHSROV-LJAQVGFWSA-N
• XLogP: 6.46
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid (CID 70975320) is (2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid is CC(C)[C@@H](C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4cccc(Oc5ccccc5)c4)cc3)cc2C1=O.

What is the InChIKey of (2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?

The InChIKey is DAULIUMVPHSROV-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H28N2O5/c1-20(2)29(32(37)38)34-19-24-12-11-22(18-28(24)31(34)36)21-13-15-25(16-14-21)33-30(35)23-7-6-10-27(17-23)39-26-8-4-3-5-9-26/h3-18,20,29H,19H2,1-2H3,(H,33,35)(H,37,38)/t29-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?

(2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid has a molecular weight of 520.59 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 70975320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).