3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid

C28H32FN3O6 — CID 67139281

About 3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid

3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid (PubChem CID 67139281) has the molecular formula C28H32FN3O6 and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid
• PubChem CID: 67139281
• Molecular Formula: C28H32FN3O6
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.23
• IUPAC Name: 3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2oc(CCC(=O)O)nc2c1
• InChI: InChI=1S/C28H32FN3O6/c1-6-36-20-12-16-13-32(27(30)23(16)24(29)26(20)37-7-2)14-19(33)15-10-17(28(3,4)5)25-18(11-15)31-21(38-25)8-9-22(34)35/h10-12,30H,6-9,13-14H2,1-5H3,(H,34,35)/b30-27-
• InChIKey: TXAIJGNMEMULLJ-IKPAITLHSA-N
• XLogP: 5.10
• TPSA: 125.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid?

The IUPAC name of 3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid (CID 67139281) is 3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid.

What is the SMILES notation for 3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid?

The canonical SMILES for 3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2oc(CCC(=O)O)nc2c1.

What is the InChIKey of 3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid?

The InChIKey is TXAIJGNMEMULLJ-IKPAITLHSA-N. The full InChI is InChI=1S/C28H32FN3O6/c1-6-36-20-12-16-13-32(27(30)23(16)24(29)26(20)37-7-2)14-19(33)15-10-17(28(3,4)5)25-18(11-15)31-21(38-25)8-9-22(34)35/h10-12,30H,6-9,13-14H2,1-5H3,(H,34,35)/b30-27-.

What are the key properties of 3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid?

3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid has a molecular weight of 525.58 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid is sourced from PubChem (CID 67139281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).